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NCID-ZINC01651445

 MMsINC code: MMs02290854
Type: Ionized
Formula: C23H27N2O2+
SMILES:   O1CC[NH+](CC1)CCn1c2-c3cc(OC)ccc3CCc2c2c1cccc2
InChI:   InChI=1/C23H26N2O2/c1-26-18-8-6-17-7-9-20-19-4-2-3-5-22(19)25(23(20)21(17)16-18)11-10-24-12-14-27-15-13-24/h2-6,8,16H,7,9-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.481 g/mol  logS: -4.71168  SlogP: 2.59694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713327  Sterimol/B1: 1.969  Sterimol/B2: 3.22154  Sterimol/B3: 3.48107
  Sterimol/B4: 12.8534  Sterimol/L: 14.3092 
 
 Surface and Volume Properties
  Accessible surface: 634.777  Positive charged surface: 479.437  Negative charged surface: 149.357  Volume: 371.375
  Hydrophobic surface: 589.827  Hydrophilic surface: 44.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02290853
NCID-ZINC01651445