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CHEMBRIDGE-ZINC04981055

 MMsINC code: MMs00818380
Type: Ionized
Formula: C24H29N2O+
SMILES:   O(C)c1c2c(cccc2)c(cc1)C[NH+]1CCN(CC1)c1cc(ccc1C)C
InChI:   InChI=1/C24H28N2O/c1-18-8-9-19(2)23(16-18)26-14-12-25(13-15-26)17-20-10-11-24(27-3)22-7-5-4-6-21(20)22/h4-11,16H,12-15,17H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.509 g/mol  logS: -5.66518  SlogP: 3.63674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13978  Sterimol/B1: 2.2542  Sterimol/B2: 4.7109  Sterimol/B3: 5.35461
  Sterimol/B4: 7.43573  Sterimol/L: 18.1226 
 
 Surface and Volume Properties
  Accessible surface: 657.848  Positive charged surface: 469.327  Negative charged surface: 179.163  Volume: 388.25
  Hydrophobic surface: 628.975  Hydrophilic surface: 28.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00818379
CHEMBRIDGE-ZINC04981055