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PUBCHEM-ZINC01710640

 MMsINC code: MMs02819080
Type: Neutral
Formula: C21H26N2O
SMILES:   O=C(CCN(CC)CC)c1cc2n(c3c(c2cc1)cccc3)CC
InChI:   InChI=1/C21H26N2O/c1-4-22(5-2)14-13-21(24)16-11-12-18-17-9-7-8-10-19(17)23(6-3)20(18)15-16/h7-12,15H,4-6,13-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.452 g/mol  logS: -4.48182  SlogP: 4.9954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03979  Sterimol/B1: 2.19276  Sterimol/B2: 2.54998  Sterimol/B3: 5.12238
  Sterimol/B4: 7.74031  Sterimol/L: 18.0221 
 
 Surface and Volume Properties
  Accessible surface: 621.891  Positive charged surface: 402.649  Negative charged surface: 208.363  Volume: 346.125
  Hydrophobic surface: 522.402  Hydrophilic surface: 99.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02819081
PUBCHEM-ZINC01710640