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NCID-ZINC01722133

 MMsINC code: MMs02346660
Type: Neutral
Formula: C18H22N2O2
SMILES:   Oc1cc(ccc1O)CCNCC1Nc2c(CC1)cccc2
InChI:   InChI=1/C18H22N2O2/c21-17-8-5-13(11-18(17)22)9-10-19-12-15-7-6-14-3-1-2-4-16(14)20-15/h1-5,8,11,15,19-22H,6-7,9-10,12H2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.386 g/mol  logS: -2.43939  SlogP: 2.65674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364726  Sterimol/B1: 3.26004  Sterimol/B2: 3.46752  Sterimol/B3: 3.75064
  Sterimol/B4: 5.78763  Sterimol/L: 18.8468 
 
 Surface and Volume Properties
  Accessible surface: 587.754  Positive charged surface: 402.474  Negative charged surface: 185.281  Volume: 301.75
  Hydrophobic surface: 463.082  Hydrophilic surface: 124.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs02346661
NCID-ZINC01722133