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CHEMSTAR-ZINC03141337

 MMsINC code: MMs01083811
Type: Ionized
Formula: C16H21N2O+
SMILES:   O(C)c1ccc(cc1)CCC1[NH2+]CCn2c1ccc2
InChI:   InChI=1/C16H20N2O/c1-19-14-7-4-13(5-8-14)6-9-15-16-3-2-11-18(16)12-10-17-15/h2-5,7-8,11,15,17H,6,9-10,12H2,1H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.357 g/mol  logS: -1.8215  SlogP: 2.10947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750591  Sterimol/B1: 2.43825  Sterimol/B2: 4.6236  Sterimol/B3: 4.91511
  Sterimol/B4: 4.96076  Sterimol/L: 16.3952 
 
 Surface and Volume Properties
  Accessible surface: 524.481  Positive charged surface: 384.009  Negative charged surface: 140.472  Volume: 275.125
  Hydrophobic surface: 458.36  Hydrophilic surface: 66.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01083810
CHEMSTAR-ZINC03141337