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CHEMDIV-ZINC06913213

 MMsINC code: MMs01060047
Type: Neutral
Formula: C26H33N3O
SMILES:   O=C(NCCCN1CCCCC1)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1
InChI:   InChI=1/C26H33N3O/c1-20-21(2)29(19-22-10-5-3-6-11-22)25-13-12-23(18-24(20)25)26(30)27-14-9-17-28-15-7-4-8-16-28/h3,5-6,10-13,18H,4,7-9,14-17,19H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.57 g/mol  logS: -4.81049  SlogP: 5.17864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272584  Sterimol/B1: 2.27896  Sterimol/B2: 2.75529  Sterimol/B3: 4.59997
  Sterimol/B4: 9.68965  Sterimol/L: 20.7506 
 
 Surface and Volume Properties
  Accessible surface: 743.795  Positive charged surface: 512.487  Negative charged surface: 225.502  Volume: 427.25
  Hydrophobic surface: 683.806  Hydrophilic surface: 59.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules


MMs01060048
CHEMDIV-ZINC06913213