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NCID-ZINC01729566

 MMsINC code: MMs02352681
Type: Neutral
Formula: C15H18N2O
SMILES:   OC(C1NCCCC1)c1c2ncccc2ccc1
InChI:   InChI=1/C15H18N2O/c18-15(13-8-1-2-9-16-13)12-7-3-5-11-6-4-10-17-14(11)12/h3-7,10,13,15-16,18H,1-2,8-9H2/t13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4898 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: 0.130945  Sterimol/B1: 2.38924  Sterimol/B2: 2.82355  Sterimol/B3: 4.25547
  Sterimol/B4: 6.96818  Sterimol/L: 12.5663 
 
 Surface and Volume Properties
  Accessible surface: 456.01  Positive charged surface: 321.644  Negative charged surface: 129.644  Volume: 244.625
  Hydrophobic surface: 412.171  Hydrophilic surface: 43.839
 
 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


MMs02352682
NCID-ZINC01729566