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ENAMINE-ZINC03440324

 MMsINC code: MMs01443625
Type: Ionized
Formula: C17H29N2O2+
SMILES:   O(CC([NH2+]C(C(=O)Nc1ccc(cc1)C(C)(C)C)C)C)C
InChI:   InChI=1/C17H28N2O2/c1-12(11-21-6)18-13(2)16(20)19-15-9-7-14(8-10-15)17(3,4)5/h7-10,12-13,18H,11H2,1-6H3,(H,19,20)/p+1/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.431 g/mol  logS: -4.14616  SlogP: 1.9094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640203  Sterimol/B1: 2.70623  Sterimol/B2: 4.40519  Sterimol/B3: 4.66209
  Sterimol/B4: 5.57187  Sterimol/L: 17.4504 
 
 Surface and Volume Properties
  Accessible surface: 606.477  Positive charged surface: 449.887  Negative charged surface: 156.589  Volume: 322.5
  Hydrophobic surface: 480.111  Hydrophilic surface: 126.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01443624
ENAMINE-ZINC03440324