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CHEMDIV-ZINC06913237

 MMsINC code: MMs01060055
Type: Neutral
Formula: C27H35N3O
SMILES:   O=C(NCCCN1CCCCC1C)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1
InChI:   InChI=1/C27H35N3O/c1-20-10-7-8-16-29(20)17-9-15-28-27(31)24-13-14-26-25(18-24)21(2)22(3)30(26)19-23-11-5-4-6-12-23/h4-6,11-14,18,20H,7-10,15-17,19H2,1-3H3,(H,28,31)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.597 g/mol  logS: -5.1377  SlogP: 5.56714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268948  Sterimol/B1: 2.29808  Sterimol/B2: 2.53316  Sterimol/B3: 4.71651
  Sterimol/B4: 9.67515  Sterimol/L: 20.8527 
 
 Surface and Volume Properties
  Accessible surface: 755.738  Positive charged surface: 513.222  Negative charged surface: 236.161  Volume: 445.625
  Hydrophobic surface: 678.245  Hydrophilic surface: 77.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules


MMs01060056
CHEMDIV-ZINC06913237