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PUBCHEM-ZINC05824958

 MMsINC code: MMs03402267
Type: Neutral
Formula: C24H25N3O
SMILES:   O=C(NCCCCC)C=1NC(=C2N=C3C(=C2C=1)C=CC=C3)c1ccc(cc1)C
InChI:   InChI=1/C24H25N3O/c1-3-4-7-14-25-24(28)21-15-19-18-8-5-6-9-20(18)26-23(19)22(27-21)17-12-10-16(2)11-13-17/h5-6,8-13,15,27H,3-4,7,14H2,1-2H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=124.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.484 g/mol  logS: -6.94886  SlogP: 4.33432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00847394  Sterimol/B1: 2.37505  Sterimol/B2: 2.51133  Sterimol/B3: 6.32723
  Sterimol/B4: 8.28535  Sterimol/L: 19.7273 
 
 Surface and Volume Properties
  Accessible surface: 701.148  Positive charged surface: 450.175  Negative charged surface: 244.44  Volume: 380.625
  Hydrophobic surface: 619.395  Hydrophilic surface: 81.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.