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CHEMDIV-ZINC00205935

 MMsINC code: MMs00839631
Type: Neutral
Formula: C14H19NO
SMILES:   O=C(C(N(C)C)C(C=C)C)c1ccccc1
InChI:   InChI=1/C14H19NO/c1-5-11(2)13(15(3)4)14(16)12-9-7-6-8-10-12/h5-11,13H,1H2,2-4H3/t11-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.312 g/mol  logS: -2.48105  SlogP: 2.6216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224573  Sterimol/B1: 2.52605  Sterimol/B2: 2.90324  Sterimol/B3: 4.83581
  Sterimol/B4: 6.49161  Sterimol/L: 12.2506 
 
 Surface and Volume Properties
  Accessible surface: 439.281  Positive charged surface: 299.7  Negative charged surface: 139.581  Volume: 238.5
  Hydrophobic surface: 370.618  Hydrophilic surface: 68.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00839632
CHEMDIV-ZINC00205935