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NCID-ZINC04913972

 MMsINC code: MMs02415583
Type: Ionized
Formula: C23H24NO+
SMILES:   OC1c2c(CCC1C1[NH2+]CCc3c1cccc3)ccc1c2cccc1
InChI:   InChI=1/C23H23NO/c25-23-20(22-19-8-4-2-6-16(19)13-14-24-22)12-11-17-10-9-15-5-1-3-7-18(15)21(17)23/h1-10,20,22-25H,11-14H2/p+1/t20-,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.451 g/mol  logS: -5.50352  SlogP: 3.48734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200003  Sterimol/B1: 2.69002  Sterimol/B2: 4.25547  Sterimol/B3: 5.61715
  Sterimol/B4: 8.12448  Sterimol/L: 13.6327 
 
 Surface and Volume Properties
  Accessible surface: 563.174  Positive charged surface: 371.99  Negative charged surface: 184.498  Volume: 343
  Hydrophobic surface: 521.529  Hydrophilic surface: 41.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02415582
NCID-ZINC04913972