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CHEMBLOCK-ZINC02192308

 MMsINC code: MMs00530338
Type: Ionized
Formula: C23H25N2O+
SMILES:   O(C)c1cc2c([nH]c(C)c2CC[NH2+]Cc2c3c(ccc2)cccc3)cc1
InChI:   InChI=1/C23H24N2O/c1-16-20(22-14-19(26-2)10-11-23(22)25-16)12-13-24-15-18-8-5-7-17-6-3-4-9-21(17)18/h3-11,14,24-25H,12-13,15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.466 g/mol  logS: -5.46191  SlogP: 4.21059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231436  Sterimol/B1: 2.35921  Sterimol/B2: 2.7371  Sterimol/B3: 3.50369
  Sterimol/B4: 9.34646  Sterimol/L: 18.1708 
 
 Surface and Volume Properties
  Accessible surface: 654.792  Positive charged surface: 431.438  Negative charged surface: 210.097  Volume: 363.5
  Hydrophobic surface: 589.754  Hydrophilic surface: 65.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00530337
CHEMBLOCK-ZINC02192308