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ANALYTICONDISCOVERY-ZINC05434135

 MMsINC code: MMs00038029
Type: Neutral
Formula: C20H26N4O5
SMILES:   O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)c1ccccc1)C(=O)COC
InChI:   InChI=1/C20H26N4O5/c1-29-13-17(25)24-11-10-23(20(28)14-6-3-2-4-7-14)12-16(24)19(27)22-15-8-5-9-21-18(15)26/h2-4,6-7,15-16H,5,8-13H2,1H3,(H,21,26)(H,22,27)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.451 g/mol  logS: -2.6806  SlogP: -0.6192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968351  Sterimol/B1: 1.969  Sterimol/B2: 3.05238  Sterimol/B3: 3.65684
  Sterimol/B4: 12.7989  Sterimol/L: 14.039 
 
 Surface and Volume Properties
  Accessible surface: 661.619  Positive charged surface: 493.741  Negative charged surface: 167.878  Volume: 373
  Hydrophobic surface: 519.461  Hydrophilic surface: 142.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.