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IFLAB-ZINC04247749

MMsINC code: MMs02028668

Type: Neutral
Formula: C26H26N4O
SMILES:   Oc1c2ncccc2ccc1C(N1CCN(CC1)Cc1ccccc1)c1ncccc1
InChI:   InChI=1/C26H26N4O/c31-26-22(12-11-21-9-6-14-28-24(21)26)25(23-10-4-5-13-27-23)30-17-15-29(16-18-30)19-20-7-2-1-3-8-20/h1-14,25,31H,15-19H2/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=165.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.521 g/mol  logS: -3.96023  SlogP: 4.6045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101542  Sterimol/B1: 3.41113  Sterimol/B2: 4.35416  Sterimol/B3: 4.68115
  Sterimol/B4: 8.96775  Sterimol/L: 16.279 
 
 Surface and Volume Properties
  Accessible surface: 693.456  Positive charged surface: 476.252  Negative charged surface: 211.738  Volume: 410.125
  Hydrophobic surface: 634.723  Hydrophilic surface: 58.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0

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Ions/Tautomers related molecules


MMs02028669
IFLAB-ZINC04247749