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COMGENEX-ZINC04490007

 MMsINC code: MMs01141463
Type: Neutral
Formula: C19H30N4O
SMILES:   O=C(N1Cc2c(nc(nc2N2CCC(CC2)C)C)CC1)C(C)(C)C
InChI:   InChI=1/C19H30N4O/c1-13-6-9-22(10-7-13)17-15-12-23(18(24)19(3,4)5)11-8-16(15)20-14(2)21-17/h13H,6-12H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.476 g/mol  logS: -2.77767  SlogP: 3.21849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917361  Sterimol/B1: 2.25473  Sterimol/B2: 3.09107  Sterimol/B3: 4.09537
  Sterimol/B4: 9.80914  Sterimol/L: 14.9965 
 
 Surface and Volume Properties
  Accessible surface: 601.039  Positive charged surface: 453.165  Negative charged surface: 147.874  Volume: 344.25
  Hydrophobic surface: 470.444  Hydrophilic surface: 130.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.