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PEAKDALE-ZINC01737019

 MMsINC code: MMs02614226
Type: Neutral
Formula: C27H26N4O
SMILES:   O(C)c1ccc(cc1)-c1cc(cnc1)-c1nc(nc(N2CCCCC2)c1)-c1ccccc1
InChI:   InChI=1/C27H26N4O/c1-32-24-12-10-20(11-13-24)22-16-23(19-28-18-22)25-17-26(31-14-6-3-7-15-31)30-27(29-25)21-8-4-2-5-9-21/h2,4-5,8-13,16-19H,3,6-7,14-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.532 g/mol  logS: -7.58002  SlogP: 5.8715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121931  Sterimol/B1: 2.89689  Sterimol/B2: 3.3  Sterimol/B3: 6.88572
  Sterimol/B4: 6.96501  Sterimol/L: 20.4087 
 
 Surface and Volume Properties
  Accessible surface: 729.16  Positive charged surface: 475.092  Negative charged surface: 231.037  Volume: 423.75
  Hydrophobic surface: 665.201  Hydrophilic surface: 63.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.