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PUBCHEM-ZINC05737860

 MMsINC code: MMs03366826
Type: Neutral
Formula: C23H30N6O2
SMILES:   O=C1N=C(N=C2N(NN=C12)Cc1cc(ccc1C)C)C1CCN(CC1)C(=O)CC(C)C
InChI:   InChI=1/C23H30N6O2/c1-14(2)11-19(30)28-9-7-17(8-10-28)21-24-22-20(23(31)25-21)26-27-29(22)13-18-12-15(3)5-6-16(18)4/h5-6,12,14,17,27H,7-11,13H2,1-4H3

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Potential Energy
Epot(MMFF94)=106.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.533 g/mol  logS: -5.76768  SlogP: 2.86794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604864  Sterimol/B1: 2.15004  Sterimol/B2: 3.88112  Sterimol/B3: 4.0762
  Sterimol/B4: 9.49095  Sterimol/L: 19.9581 
 
 Surface and Volume Properties
  Accessible surface: 723.824  Positive charged surface: 490.292  Negative charged surface: 233.531  Volume: 414.375
  Hydrophobic surface: 526.385  Hydrophilic surface: 197.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.