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COMGENEX-ZINC06676195

 MMsINC code: MMs01178572
Type: Neutral
Formula: C24H26N4O
SMILES:   O=C(N(Cc1nccn1C)CCCc1ccccc1)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H26N4O/c1-27-15-13-25-23(27)18-28(14-7-10-19-8-3-2-4-9-19)24(29)16-20-17-26-22-12-6-5-11-21(20)22/h2-6,8-9,11-13,15,17,26H,7,10,14,16,18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.499 g/mol  logS: -3.90548  SlogP: 4.73104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209835  Sterimol/B1: 2.14229  Sterimol/B2: 4.9108  Sterimol/B3: 4.96686
  Sterimol/B4: 9.21039  Sterimol/L: 15.4988 
 
 Surface and Volume Properties
  Accessible surface: 664.139  Positive charged surface: 434.557  Negative charged surface: 226.024  Volume: 399.125
  Hydrophobic surface: 568.38  Hydrophilic surface: 95.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.