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PUBCHEM-ZINC04472133

 MMsINC code: MMs03123832
Type: Neutral
Formula: C25H24N6O3
SMILES:   O=C1N2C(=NC(N3CCC(CC3)C(=O)N)=C1\C=C(\C(=O)Nc1ccc(cc1)C)/C#N
)C=CC=C2
InChI:   InChI=1/C25H24N6O3/c1-16-5-7-19(8-6-16)28-24(33)18(15-26)14-20-23(30-12-9-17(10-13-30)22(27)32)29-21-4-2-3-11-31(21)25(20)34/h2-8,11,14,17H,9-10,12-13H2,1H3,(H2,27,32)(H,28,33)/b18-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.506 g/mol  logS: -5.70063  SlogP: 2.1166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245934  Sterimol/B1: 2.37441  Sterimol/B2: 3.53751  Sterimol/B3: 9.3244
  Sterimol/B4: 9.44733  Sterimol/L: 16.4681 
 
 Surface and Volume Properties
  Accessible surface: 729.195  Positive charged surface: 440.916  Negative charged surface: 288.279  Volume: 425.25
  Hydrophobic surface: 498.719  Hydrophilic surface: 230.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.