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PUBCHEM-ZINC06424081

MMsINC code: MMs03724028

Type: Neutral
Formula: C27H28N4
SMILES:   [nH]1ncc(CN2CCN(CC2)C(c2ccccc2)c2ccccc2)c1-c1ccccc1
InChI:   InChI=1/C27H28N4/c1-4-10-22(11-5-1)26-25(20-28-29-26)21-30-16-18-31(19-17-30)27(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,20,27H,16-19,21H2,(H,28,29)

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Potential Energy
Epot(MMFF94)=128.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.549 g/mol  logS: -5.67008  SlogP: 5.3458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166983  Sterimol/B1: 3.01533  Sterimol/B2: 3.39054  Sterimol/B3: 5.94676
  Sterimol/B4: 8.33814  Sterimol/L: 14.1118 
 
 Surface and Volume Properties
  Accessible surface: 691.711  Positive charged surface: 456.742  Negative charged surface: 234.969  Volume: 423.125
  Hydrophobic surface: 625.886  Hydrophilic surface: 65.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs03724029
PUBCHEM-ZINC06424081