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COMGENEX-ZINC04509753

 MMsINC code: MMs01143533
Type: Neutral
Formula: C23H27N5O2
SMILES:   O=C1NCCCCC1NC(=O)c1n(nc(c1)-c1n(ccc1)C)-c1ccc(cc1C)C
InChI:   InChI=1/C23H27N5O2/c1-15-9-10-19(16(2)13-15)28-21(14-18(26-28)20-8-6-12-27(20)3)23(30)25-17-7-4-5-11-24-22(17)29/h6,8-10,12-14,17H,4-5,7,11H2,1-3H3,(H,24,29)(H,25,30)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.502 g/mol  logS: -4.10016  SlogP: 3.25234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123151  Sterimol/B1: 3.5197  Sterimol/B2: 4.53229  Sterimol/B3: 4.90209
  Sterimol/B4: 10.2259  Sterimol/L: 15.0585 
 
 Surface and Volume Properties
  Accessible surface: 677.53  Positive charged surface: 436.668  Negative charged surface: 240.862  Volume: 397
  Hydrophobic surface: 564.239  Hydrophilic surface: 113.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.