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PUBCHEM-ZINC03955931

 MMsINC code: MMs03085415
Type: Neutral
Formula: C26H28N4O
SMILES:   O=C(N1CC2(CCC1)CCN(C2)C(c1ccccc1)c1ccccc1)c1nccnc1
InChI:   InChI=1/C26H28N4O/c31-25(23-18-27-14-15-28-23)30-16-7-12-26(20-30)13-17-29(19-26)24(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,14-15,18,24H,7,12-13,16-17,19-20H2/t26-/m0/s1

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Potential Energy
Epot(MMFF94)=158.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.537 g/mol  logS: -3.34923  SlogP: 4.2898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151171  Sterimol/B1: 2.47572  Sterimol/B2: 3.53588  Sterimol/B3: 5.51758
  Sterimol/B4: 9.44944  Sterimol/L: 17.4465 
 
 Surface and Volume Properties
  Accessible surface: 662.761  Positive charged surface: 480.928  Negative charged surface: 181.833  Volume: 412.875
  Hydrophobic surface: 617.348  Hydrophilic surface: 45.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03085416
PUBCHEM-ZINC03955931