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PUBCHEM-ZINC05849064

 MMsINC code: MMs03415644
Type: Neutral
Formula: C19H28N2O
SMILES:   OC1C2NCCC(C2CCC1)\C=C\c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H28N2O/c1-21(2)16-10-7-14(8-11-16)6-9-15-12-13-20-19-17(15)4-3-5-18(19)22/h6-11,15,17-20,22H,3-5,12-13H2,1-2H3/b9-6+/t15-,17+,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.446 g/mol  logS: -2.92054  SlogP: 2.9049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808106  Sterimol/B1: 3.32784  Sterimol/B2: 4.53426  Sterimol/B3: 4.56829
  Sterimol/B4: 5.28734  Sterimol/L: 16.7746 
 
 Surface and Volume Properties
  Accessible surface: 576.862  Positive charged surface: 465.144  Negative charged surface: 111.718  Volume: 322.625
  Hydrophobic surface: 512.26  Hydrophilic surface: 64.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03415645
PUBCHEM-ZINC05849064