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NCID-ZINC01729516

 MMsINC code: MMs02352606
Type: Neutral
Formula: C15H18N2O
SMILES:   OC(C1NCCCC1)c1cc2c(nccc2)cc1
InChI:   InChI=1/C15H18N2O/c18-15(14-5-1-2-8-17-14)12-6-7-13-11(10-12)4-3-9-16-13/h3-4,6-7,9-10,14-15,17-18H,1-2,5,8H2/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.322 g/mol  logS: -2.26553  SlogP: 2.5058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096673  Sterimol/B1: 2.79249  Sterimol/B2: 3.21067  Sterimol/B3: 3.71363
  Sterimol/B4: 5.68744  Sterimol/L: 14.3522 
 
 Surface and Volume Properties
  Accessible surface: 464.384  Positive charged surface: 326.991  Negative charged surface: 132.683  Volume: 245.625
  Hydrophobic surface: 397.855  Hydrophilic surface: 66.529
 
 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


MMs02352607
NCID-ZINC01729516