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ACROSORGANICS-ZINC03632771

 MMsINC code: MMs00015037
Type: Ionized
Formula: C17H20NO+
SMILES:   OC(C1[NH2+]CCC1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H19NO/c19-17(16-12-7-13-18-16,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16,18-19H,7,12-13H2/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.353 g/mol  logS: -3.21873  SlogP: 1.9598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281544  Sterimol/B1: 2.25595  Sterimol/B2: 3.7169  Sterimol/B3: 4.01756
  Sterimol/B4: 8.88237  Sterimol/L: 12.1209 
 
 Surface and Volume Properties
  Accessible surface: 491.34  Positive charged surface: 330.028  Negative charged surface: 161.312  Volume: 272.875
  Hydrophobic surface: 438.331  Hydrophilic surface: 53.009
 
 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:


MMs00015036
ACROSORGANICS-ZINC03632771