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ANALYTICONDISCOVERY-ZINC03838413

 MMsINC code: MMs00025891
Type: Neutral
Formula: C26H40N4O4
SMILES:   O=C(NC(Cc1ccccc1)C(=O)N)C1N(CC(NC(=O)CC(C)(C)C)C1)C(=O)CC(C)
(C)C
InChI:   InChI=1/C26H40N4O4/c1-25(2,3)14-21(31)28-18-13-20(30(16-18)22(32)15-26(4,5)6)24(34)29-19(23(27)33)12-17-10-8-7-9-11-17/h7-11,18-20H,12-16H2,1-6H3,(H2,27,33)(H,28,31)(H,29,34)/t18-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.63 g/mol  logS: -5.97038  SlogP: 2.15727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758379  Sterimol/B1: 3.30792  Sterimol/B2: 4.03969  Sterimol/B3: 8.27738
  Sterimol/B4: 8.30848  Sterimol/L: 18.2112 
 
 Surface and Volume Properties
  Accessible surface: 808.486  Positive charged surface: 557.546  Negative charged surface: 250.939  Volume: 478.5
  Hydrophobic surface: 558.882  Hydrophilic surface: 249.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.