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OAKWOOD-ZINC04268600

 MMsINC code: MMs02550644
Type: Neutral
Formula: C13H20N2O
SMILES:   OC1CCN(C1)CC(NC)c1ccccc1
InChI:   InChI=1/C13H20N2O/c1-14-13(11-5-3-2-4-6-11)10-15-8-7-12(16)9-15/h2-6,12-14,16H,7-10H2,1H3/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.316 g/mol  logS: -1.17134  SlogP: 1.1092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127449  Sterimol/B1: 2.40125  Sterimol/B2: 3.14347  Sterimol/B3: 4.57227
  Sterimol/B4: 6.23182  Sterimol/L: 14.2153 
 
 Surface and Volume Properties
  Accessible surface: 458.734  Positive charged surface: 354.576  Negative charged surface: 104.158  Volume: 237
  Hydrophobic surface: 397.454  Hydrophilic surface: 61.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02550645
OAKWOOD-ZINC04268600