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PUBCHEM-ZINC02012777

 MMsINC code: MMs02850213
Type: Neutral
Formula: C15H26N2O
SMILES:   O(CCc1ccc(N)cc1)CCCN(CC)CC
InChI:   InChI=1/C15H26N2O/c1-3-17(4-2)11-5-12-18-13-10-14-6-8-15(16)9-7-14/h6-9H,3-5,10-13,16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.386 g/mol  logS: -2.03751  SlogP: 2.55977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351858  Sterimol/B1: 2.13463  Sterimol/B2: 3.12419  Sterimol/B3: 3.51704
  Sterimol/B4: 6.58135  Sterimol/L: 18.2466 
 
 Surface and Volume Properties
  Accessible surface: 569.812  Positive charged surface: 430.659  Negative charged surface: 139.153  Volume: 281.875
  Hydrophobic surface: 457.503  Hydrophilic surface: 112.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02850214
PUBCHEM-ZINC02012777