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NCID-ZINC01655477

 MMsINC code: MMs02294074
Type: Neutral
Formula: C21H30N2O
SMILES:   OC(CN(CCC)CCC)c1cc2nc3CCCCc3cc2cc1
InChI:   InChI=1/C21H30N2O/c1-3-11-23(12-4-2)15-21(24)18-10-9-17-13-16-7-5-6-8-19(16)22-20(17)14-18/h9-10,13-14,21,24H,3-8,11-12,15H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.484 g/mol  logS: -3.7891  SlogP: 4.36444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533532  Sterimol/B1: 2.50726  Sterimol/B2: 2.53672  Sterimol/B3: 5.60523
  Sterimol/B4: 8.15499  Sterimol/L: 17.8364 
 
 Surface and Volume Properties
  Accessible surface: 641.865  Positive charged surface: 457.782  Negative charged surface: 178.952  Volume: 351.75
  Hydrophobic surface: 541.068  Hydrophilic surface: 100.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02294075
NCID-ZINC01655477