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COMGENEX-ZINC04753760

 MMsINC code: MMs01157882
Type: Neutral
Formula: C27H30N4O
SMILES:   O=C(NC(C)c1ccccc1)CC(c1ccc(N(C)C)cc1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C27H30N4O/c1-19-9-8-16-31-25(18-28-27(19)31)24(22-12-14-23(15-13-22)30(3)4)17-26(32)29-20(2)21-10-6-5-7-11-21/h5-16,18,20,24H,17H2,1-4H3,(H,29,32)/t20-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.564 g/mol  logS: -4.54009  SlogP: 5.3316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104245  Sterimol/B1: 2.28579  Sterimol/B2: 2.45571  Sterimol/B3: 5.84531
  Sterimol/B4: 11.5174  Sterimol/L: 18.5425 
 
 Surface and Volume Properties
  Accessible surface: 756.749  Positive charged surface: 503.301  Negative charged surface: 253.448  Volume: 440.625
  Hydrophobic surface: 699.205  Hydrophilic surface: 57.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.