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CHEMBRIDGE-ZINC02823784

 MMsINC code: MMs00720197
Type: Ionized
Formula: C18H24NO+
SMILES:   O(CC[NH2+]C(CC)C)c1ccccc1-c1ccccc1
InChI:   InChI=1/C18H23NO/c1-3-15(2)19-13-14-20-18-12-8-7-11-17(18)16-9-5-4-6-10-16/h4-12,15,19H,3,13-14H2,1-2H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.396 g/mol  logS: -4.46038  SlogP: 3.0943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12533  Sterimol/B1: 2.63709  Sterimol/B2: 4.29924  Sterimol/B3: 4.95702
  Sterimol/B4: 6.62912  Sterimol/L: 14.1252 
 
 Surface and Volume Properties
  Accessible surface: 524.975  Positive charged surface: 376.003  Negative charged surface: 147.227  Volume: 302.5
  Hydrophobic surface: 482.292  Hydrophilic surface: 42.683
 
 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:


MMs00720196
CHEMBRIDGE-ZINC02823784