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CHEMBRIDGE-ZINC03460541

 MMsINC code: MMs00753130
Type: Ionized
Formula: C19H27N2O+
SMILES:   O(CC[NH2+]CCN)c1ccc(cc1)C(C)(C)c1ccccc1
InChI:   InChI=1/C19H26N2O/c1-19(2,16-6-4-3-5-7-16)17-8-10-18(11-9-17)22-15-14-21-13-12-20/h3-11,21H,12-15,20H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.438 g/mol  logS: -4.01599  SlogP: 1.9134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591134  Sterimol/B1: 2.40943  Sterimol/B2: 3.10861  Sterimol/B3: 4.71894
  Sterimol/B4: 6.83326  Sterimol/L: 18.6328 
 
 Surface and Volume Properties
  Accessible surface: 611.155  Positive charged surface: 454.011  Negative charged surface: 157.144  Volume: 332.75
  Hydrophobic surface: 482.928  Hydrophilic surface: 128.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00753129
CHEMBRIDGE-ZINC03460541