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COMGENEX-ZINC04371144

 MMsINC code: MMs01133044
Type: Neutral
Formula: C27H37N3O2
SMILES:   O=C(NC(C)c1ccccc1)c1cc(NC(=O)C(CCCC)CC)ccc1N1CCCC1
InChI:   InChI=1/C27H37N3O2/c1-4-6-12-21(5-2)26(31)29-23-15-16-25(30-17-10-11-18-30)24(19-23)27(32)28-20(3)22-13-8-7-9-14-22/h7-9,13-16,19-21H,4-6,10-12,17-18H2,1-3H3,(H,28,32)(H,29,31)/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.612 g/mol  logS: -6.77978  SlogP: 6.0282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052588  Sterimol/B1: 2.74429  Sterimol/B2: 4.58657  Sterimol/B3: 6.93266
  Sterimol/B4: 8.10863  Sterimol/L: 19.4422 
 
 Surface and Volume Properties
  Accessible surface: 804.745  Positive charged surface: 567.829  Negative charged surface: 236.916  Volume: 461.625
  Hydrophobic surface: 676.439  Hydrophilic surface: 128.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.