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COMGENEX-ZINC06676854

 MMsINC code: MMs01179238
Type: Neutral
Formula: C23H27N5O
SMILES:   O=C(N(Cc1c[nH]nc1-c1ccccc1)CC1N(CCC1)CC)c1ncccc1
InChI:   InChI=1/C23H27N5O/c1-2-27-14-8-11-20(27)17-28(23(29)21-12-6-7-13-24-21)16-19-15-25-26-22(19)18-9-4-3-5-10-18/h3-7,9-10,12-13,15,20H,2,8,11,14,16-17H2,1H3,(H,25,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.503 g/mol  logS: -3.6964  SlogP: 3.8648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181419  Sterimol/B1: 2.80711  Sterimol/B2: 2.82246  Sterimol/B3: 6.22126
  Sterimol/B4: 8.73339  Sterimol/L: 16.0573 
 
 Surface and Volume Properties
  Accessible surface: 653.637  Positive charged surface: 419.67  Negative charged surface: 233.967  Volume: 390.75
  Hydrophobic surface: 523.618  Hydrophilic surface: 130.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01179239
COMGENEX-ZINC06676854