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COMGENEX-ZINC04375322

 MMsINC code: MMs01133839
Type: Neutral
Formula: C24H33N5O2
SMILES:   O=C(N(CCCC)CCC(=O)NC1CCN(CC1)Cc1ccccc1)c1nccnc1
InChI:   InChI=1/C24H33N5O2/c1-2-3-14-29(24(31)22-18-25-12-13-26-22)17-11-23(30)27-21-9-15-28(16-10-21)19-20-7-5-4-6-8-20/h4-8,12-13,18,21H,2-3,9-11,14-17,19H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.561 g/mol  logS: -2.37852  SlogP: 3.1562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479789  Sterimol/B1: 2.7214  Sterimol/B2: 2.79689  Sterimol/B3: 5.24148
  Sterimol/B4: 8.72966  Sterimol/L: 20.7392 
 
 Surface and Volume Properties
  Accessible surface: 751.141  Positive charged surface: 568.641  Negative charged surface: 182.5  Volume: 432.625
  Hydrophobic surface: 632.401  Hydrophilic surface: 118.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01133840
COMGENEX-ZINC04375322