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CHEMBRIDGE-ZINC04989140

 MMsINC code: MMs00821280
Type: Neutral
Formula: C13H22N2O2
SMILES:   O(C)c1cc(O)c(cc1)CN(CCN(C)C)C
InChI:   InChI=1/C13H22N2O2/c1-14(2)7-8-15(3)10-11-5-6-12(17-4)9-13(11)16/h5-6,9,16H,7-8,10H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.331 g/mol  logS: -0.84265  SlogP: 1.6606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627638  Sterimol/B1: 3.3214  Sterimol/B2: 3.32991  Sterimol/B3: 3.69547
  Sterimol/B4: 4.82156  Sterimol/L: 16.6263 
 
 Surface and Volume Properties
  Accessible surface: 498.129  Positive charged surface: 428.818  Negative charged surface: 69.3112  Volume: 251.25
  Hydrophobic surface: 437.624  Hydrophilic surface: 60.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00821281
CHEMBRIDGE-ZINC04989140