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PUBCHEM-ZINC06891883

 MMsINC code: MMs03892761
Type: Neutral
Formula: C15H24N2O3
SMILES:   O(CCN(C)C)c1ccc(cc1)CC(N)C(OCC)=O
InChI:   InChI=1/C15H24N2O3/c1-4-19-15(18)14(16)11-12-5-7-13(8-6-12)20-10-9-17(2)3/h5-8,14H,4,9-11,16H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.368 g/mol  logS: -1.79492  SlogP: 1.05987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319491  Sterimol/B1: 2.18262  Sterimol/B2: 3.43402  Sterimol/B3: 3.46878
  Sterimol/B4: 5.61206  Sterimol/L: 19.2225 
 
 Surface and Volume Properties
  Accessible surface: 584.275  Positive charged surface: 452.556  Negative charged surface: 131.718  Volume: 292
  Hydrophobic surface: 474.263  Hydrophilic surface: 110.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03892762
PUBCHEM-ZINC06891883