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ASINEX-ZINC05027639

 MMsINC code: MMs00439156
Type: Neutral
Formula: C24H25N3O2
SMILES:   Oc1ccc(NC(=O)C23CC4CC(C2)CC(C3)C4)cc1-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C24H25N3O2/c28-21-6-5-17(10-18(21)22-26-19-3-1-2-4-20(19)27-22)25-23(29)24-11-14-7-15(12-24)9-16(8-14)13-24/h1-6,10,14-16,28H,7-9,11-13H2,(H,25,29)(H,26,27)/t14-,15+,16-,24-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.483 g/mol  logS: -7.72825  SlogP: 5.0904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427988  Sterimol/B1: 3.50907  Sterimol/B2: 3.8127  Sterimol/B3: 4.07307
  Sterimol/B4: 8.44745  Sterimol/L: 17.9938 
 
 Surface and Volume Properties
  Accessible surface: 643.883  Positive charged surface: 433.893  Negative charged surface: 209.99  Volume: 371.625
  Hydrophobic surface: 555.334  Hydrophilic surface: 88.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.