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CHEMDIV-ZINC00038090

 MMsINC code: MMs00829554
Type: Ionized
Formula: C20H25N2O+
SMILES:   OC(Cn1c2c(cccc2)c(C)c1C)C[NH2+]Cc1ccccc1
InChI:   InChI=1/C20H24N2O/c1-15-16(2)22(20-11-7-6-10-19(15)20)14-18(23)13-21-12-17-8-4-3-5-9-17/h3-11,18,21,23H,12-14H2,1-2H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.433 g/mol  logS: -3.35056  SlogP: 2.91544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08349  Sterimol/B1: 2.69189  Sterimol/B2: 3.15454  Sterimol/B3: 4.92883
  Sterimol/B4: 7.58632  Sterimol/L: 16.6287 
 
 Surface and Volume Properties
  Accessible surface: 607.101  Positive charged surface: 386.412  Negative charged surface: 215.289  Volume: 334.5
  Hydrophobic surface: 553.751  Hydrophilic surface: 53.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00829553
CHEMDIV-ZINC00038090