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IBS-ZINC02433076

 MMsINC code: MMs01862530
Type: Neutral
Formula: C25H24N3O+
SMILES:   O=C(Nc1c2c(ccc1)cccc2)C[n+]1cc(n2CCCc12)-c1ccc(cc1)C
InChI:   InChI=1/C25H23N3O/c1-18-11-13-20(14-12-18)23-16-27(25-10-5-15-28(23)25)17-24(29)26-22-9-4-7-19-6-2-3-8-21(19)22/h2-4,6-9,11-14,16H,5,10,15,17H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.487 g/mol  logS: -6.7136  SlogP: 5.02189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608548  Sterimol/B1: 2.56495  Sterimol/B2: 3.78218  Sterimol/B3: 4.15412
  Sterimol/B4: 7.95094  Sterimol/L: 20.5132 
 
 Surface and Volume Properties
  Accessible surface: 680.22  Positive charged surface: 431.823  Negative charged surface: 238.2  Volume: 386.5
  Hydrophobic surface: 617.771  Hydrophilic surface: 62.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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: 0
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Ions/Tautomers related molecules: no related molecules available.