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PUBCHEM-ZINC06281270

 MMsINC code: MMs03656723
Type: Neutral
Formula: C13H20N2O
SMILES:   O(C)c1ccc(cc1C)CN1CCNCC1
InChI:   InChI=1/C13H20N2O/c1-11-9-12(3-4-13(11)16-2)10-15-7-5-14-6-8-15/h3-4,9,14H,5-8,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.316 g/mol  logS: -1.38296  SlogP: 1.67522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11688  Sterimol/B1: 2.23762  Sterimol/B2: 3.23619  Sterimol/B3: 4.10696
  Sterimol/B4: 6.35996  Sterimol/L: 14.1487 
 
 Surface and Volume Properties
  Accessible surface: 463.762  Positive charged surface: 389.3  Negative charged surface: 74.4614  Volume: 236.625
  Hydrophobic surface: 421.207  Hydrophilic surface: 42.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03656724
PUBCHEM-ZINC06281270