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NCID-ZINC04429922

 MMsINC code: MMs02387864
Type: Neutral
Formula: C27H33N3O
SMILES:   OC1CCC2C(CC3N(C2)CCc2c3[nH]c3c2cccc3)C1CNCc1ccccc1
InChI:   InChI=1/C27H33N3O/c31-26-11-10-19-17-30-13-12-21-20-8-4-5-9-24(20)29-27(21)25(30)14-22(19)23(26)16-28-15-18-6-2-1-3-7-18/h1-9,19,22-23,25-26,28-29,31H,10-17H2/t19-,22-,23-,25+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.581 g/mol  logS: -4.3473  SlogP: 4.62577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443192  Sterimol/B1: 3.411  Sterimol/B2: 3.74455  Sterimol/B3: 3.7692
  Sterimol/B4: 8.44991  Sterimol/L: 19.5474 
 
 Surface and Volume Properties
  Accessible surface: 709.738  Positive charged surface: 503.179  Negative charged surface: 201.468  Volume: 423.125
  Hydrophobic surface: 642.52  Hydrophilic surface: 67.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02387865
NCID-ZINC04429922