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NCID-ZINC01729517

 MMsINC code: MMs02352608
Type: Neutral
Formula: C15H18N2O
SMILES:   OC(C1NCCCC1)c1cc2ncccc2cc1
InChI:   InChI=1/C15H18N2O/c18-15(13-5-1-2-8-16-13)12-7-6-11-4-3-9-17-14(11)10-12/h3-4,6-7,9-10,13,15-16,18H,1-2,5,8H2/t13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.426 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: 0.100491  Sterimol/B1: 3.14821  Sterimol/B2: 3.34291  Sterimol/B3: 3.87618
  Sterimol/B4: 5.03536  Sterimol/L: 14.4132 
 
 Surface and Volume Properties
  Accessible surface: 469.777  Positive charged surface: 331.044  Negative charged surface: 133.198  Volume: 244.5
  Hydrophobic surface: 398.97  Hydrophilic surface: 70.807
 
 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


MMs02352609
NCID-ZINC01729517