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ANALYTICONDISCOVERY-ZINC05414915

 MMsINC code: MMs00037082
Type: Neutral
Formula: C22H30N4O4
SMILES:   O(C(=O)c1cc(NC(=O)N2CC(CC)C(CC2)CC(=O)N(CC#N)C)ccc1)CC
InChI:   InChI=1/C22H30N4O4/c1-4-16-15-26(11-9-17(16)14-20(27)25(3)12-10-23)22(29)24-19-8-6-7-18(13-19)21(28)30-5-2/h6-8,13,16-17H,4-5,9,11-12,14-15H2,1-3H3,(H,24,29)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.506 g/mol  logS: -3.70271  SlogP: 3.11538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434266  Sterimol/B1: 2.15887  Sterimol/B2: 2.99769  Sterimol/B3: 5.03562
  Sterimol/B4: 9.87749  Sterimol/L: 21.6963 
 
 Surface and Volume Properties
  Accessible surface: 725.152  Positive charged surface: 509.15  Negative charged surface: 216.001  Volume: 409
  Hydrophobic surface: 512.521  Hydrophilic surface: 212.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.