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PUBCHEM-ZINC05969628

 MMsINC code: MMs03468145
Type: Ionized
Formula: C21H25N2O+
SMILES:   Oc1ccc(cc1)CC[NH2+]C1CCCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C21H24N2O/c1-14-5-10-19-18(13-14)17-3-2-4-20(21(17)23-19)22-12-11-15-6-8-16(24)9-7-15/h5-10,13,20,22-24H,2-4,11-12H2,1H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.444 g/mol  logS: -4.07256  SlogP: 3.46086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337187  Sterimol/B1: 2.79166  Sterimol/B2: 4.0311  Sterimol/B3: 4.31177
  Sterimol/B4: 5.91307  Sterimol/L: 20.0128 
 
 Surface and Volume Properties
  Accessible surface: 619.003  Positive charged surface: 417.329  Negative charged surface: 196.706  Volume: 338.125
  Hydrophobic surface: 528.969  Hydrophilic surface: 90.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs03468144
PUBCHEM-ZINC05969628