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CHEMDIV-ZINC00245309

 MMsINC code: MMs00845658
Type: Neutral
Formula: C15H18N2O
SMILES:   O(C)c1cc2c3CCCC4NCCn(c34)c2cc1
InChI:   InChI=1/C15H18N2O/c1-18-10-5-6-14-12(9-10)11-3-2-4-13-15(11)17(14)8-7-16-13/h5-6,9,13,16H,2-4,7-8H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.322 g/mol  logS: -2.24884  SlogP: 2.99237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491939  Sterimol/B1: 2.89096  Sterimol/B2: 3.10049  Sterimol/B3: 4.33543
  Sterimol/B4: 5.21945  Sterimol/L: 13.7318 
 
 Surface and Volume Properties
  Accessible surface: 460.407  Positive charged surface: 358.871  Negative charged surface: 95.3073  Volume: 244.375
  Hydrophobic surface: 422.542  Hydrophilic surface: 37.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00845659
CHEMDIV-ZINC00245309