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CHEMDIV-ZINC06751916

 MMsINC code: MMs01015012
Type: Neutral
Formula: C26H29N3O2
SMILES:   O=C1N2C(=Nc3c1ccc(c3)C(=O)N1CCC(CC1)Cc1ccccc1)CCCCC2
InChI:   InChI=1/C26H29N3O2/c30-25(28-15-12-20(13-16-28)17-19-7-3-1-4-8-19)21-10-11-22-23(18-21)27-24-9-5-2-6-14-29(24)26(22)31/h1,3-4,7-8,10-11,18,20H,2,5-6,9,12-17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -5.5332  SlogP: 4.84127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378307  Sterimol/B1: 3.31614  Sterimol/B2: 3.57093  Sterimol/B3: 3.96928
  Sterimol/B4: 6.5115  Sterimol/L: 21.03 
 
 Surface and Volume Properties
  Accessible surface: 697.12  Positive charged surface: 469.361  Negative charged surface: 227.759  Volume: 408.875
  Hydrophobic surface: 616.486  Hydrophilic surface: 80.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.