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COMGENEX-ZINC04591386

 MMsINC code: MMs01150831
Type: Neutral
Formula: C21H26N4O3
SMILES:   O1CCCC1CN(C(=O)c1nccnc1)CCC(=O)NC(C)c1ccccc1
InChI:   InChI=1/C21H26N4O3/c1-16(17-6-3-2-4-7-17)24-20(26)9-12-25(15-18-8-5-13-28-18)21(27)19-14-22-10-11-23-19/h2-4,6-7,10-11,14,16,18H,5,8-9,12-13,15H2,1H3,(H,24,26)/t16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.464 g/mol  logS: -1.90628  SlogP: 2.4608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630236  Sterimol/B1: 1.969  Sterimol/B2: 2.50374  Sterimol/B3: 5.33034
  Sterimol/B4: 9.49976  Sterimol/L: 18.4252 
 
 Surface and Volume Properties
  Accessible surface: 672.616  Positive charged surface: 493.374  Negative charged surface: 179.243  Volume: 375.125
  Hydrophobic surface: 576.864  Hydrophilic surface: 95.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.