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PUBCHEM-ZINC06909304

 MMsINC code: MMs03899718
Type: Neutral
Formula: C27H26N4O
SMILES:   O=C(NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2)CCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C27H26N4O/c32-26(16-8-11-20-18-28-22-13-5-4-12-21(20)22)29-25(17-19-9-2-1-3-10-19)27-30-23-14-6-7-15-24(23)31-27/h1-7,9-10,12-15,18,25,28H,8,11,16-17H2,(H,29,32)(H,30,31)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.532 g/mol  logS: -5.81486  SlogP: 5.56254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870779  Sterimol/B1: 2.42235  Sterimol/B2: 3.98952  Sterimol/B3: 4.08207
  Sterimol/B4: 12.4886  Sterimol/L: 17.8422 
 
 Surface and Volume Properties
  Accessible surface: 763.042  Positive charged surface: 456.385  Negative charged surface: 302.651  Volume: 428.125
  Hydrophobic surface: 652.234  Hydrophilic surface: 110.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.