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PUBCHEM-ZINC02873325

 MMsINC code: MMs02949550
Type: Neutral
Formula: C13H19FN2O
SMILES:   Fc1ccc(cc1)C(=O)NCC(CN(C)C)C
InChI:   InChI=1/C13H19FN2O/c1-10(9-16(2)3)8-15-13(17)11-4-6-12(14)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,15,17)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.306 g/mol  logS: -2.12742  SlogP: 1.7532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818372  Sterimol/B1: 2.28683  Sterimol/B2: 2.53584  Sterimol/B3: 5.02913
  Sterimol/B4: 5.92567  Sterimol/L: 15.3953 
 
 Surface and Volume Properties
  Accessible surface: 490.793  Positive charged surface: 339.275  Negative charged surface: 151.517  Volume: 246.125
  Hydrophobic surface: 431  Hydrophilic surface: 59.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02949551
PUBCHEM-ZINC02873325