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COMGENEX-ZINC04424479

 MMsINC code: MMs01139114
Type: Neutral
Formula: C23H28N4O
SMILES:   O=C1N(c2ccc(cc2C)C)C(=Nc2c1cccc2)C(N1CC(NCC1)C)C
InChI:   InChI=1/C23H28N4O/c1-15-9-10-21(16(2)13-15)27-22(18(4)26-12-11-24-17(3)14-26)25-20-8-6-5-7-19(20)23(27)28/h5-10,13,17-18,24H,11-12,14H2,1-4H3/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.504 g/mol  logS: -5.0118  SlogP: 3.67604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194545  Sterimol/B1: 2.35791  Sterimol/B2: 4.33101  Sterimol/B3: 4.4094
  Sterimol/B4: 9.06036  Sterimol/L: 14.9566 
 
 Surface and Volume Properties
  Accessible surface: 609.128  Positive charged surface: 407.007  Negative charged surface: 202.121  Volume: 383.125
  Hydrophobic surface: 521.151  Hydrophilic surface: 87.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01139115
COMGENEX-ZINC04424479