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COMGENEX-ZINC04762373

 MMsINC code: MMs01158646
Type: Neutral
Formula: C23H31N5O2
SMILES:   O=C(N(CCc1ccccc1)CCC(=O)NCCN1CCCCC1)c1nccnc1
InChI:   InChI=1/C23H31N5O2/c29-22(26-13-18-27-14-5-2-6-15-27)10-17-28(16-9-20-7-3-1-4-8-20)23(30)21-19-24-11-12-25-21/h1,3-4,7-8,11-12,19H,2,5-6,9-10,13-18H2,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.534 g/mol  logS: -1.59756  SlogP: 2.15367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315133  Sterimol/B1: 2.80584  Sterimol/B2: 3.01575  Sterimol/B3: 3.85641
  Sterimol/B4: 11.2973  Sterimol/L: 20.6544 
 
 Surface and Volume Properties
  Accessible surface: 743.379  Positive charged surface: 561.601  Negative charged surface: 181.778  Volume: 415.125
  Hydrophobic surface: 651.768  Hydrophilic surface: 91.611
 
 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


MMs01158647
COMGENEX-ZINC04762373