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NCID-ZINC05202491

 MMsINC code: MMs02448053
Type: Neutral
Formula: C27H43N3O
SMILES:   O=C(NCC(C(C)C)(CCN(CC)CC)c1c2c(ccc1)cccc2)CN(CC)CC
InChI:   InChI=1/C27H43N3O/c1-7-29(8-2)19-18-27(22(5)6,21-28-26(31)20-30(9-3)10-4)25-17-13-15-23-14-11-12-16-24(23)25/h11-17,22H,7-10,18-21H2,1-6H3,(H,28,31)/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=361.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.661 g/mol  logS: -5.88352  SlogP: 4.9235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252043  Sterimol/B1: 2.81724  Sterimol/B2: 3.81676  Sterimol/B3: 8.30005
  Sterimol/B4: 8.792  Sterimol/L: 15.7514 
 
 Surface and Volume Properties
  Accessible surface: 758.79  Positive charged surface: 530.085  Negative charged surface: 224.06  Volume: 463.625
  Hydrophobic surface: 619.897  Hydrophilic surface: 138.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02448054
NCID-ZINC05202491