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COMGENEX-ZINC04753765

 MMsINC code: MMs01157884
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.045 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: 0.123229  Sterimol/B1: 2.34068  Sterimol/B2: 2.51244  Sterimol/B3: 6.31534
  Sterimol/B4: 11.1979  Sterimol/L: 18.7769 
 
 Surface and Volume Properties
  Accessible surface: 760.927  Positive charged surface: 508.857  Negative charged surface: 252.071  Volume: 438
  Hydrophobic surface: 704.823  Hydrophilic surface: 56.104
 
 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.