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PUBCHEM-ZINC01654524

 MMsINC code: MMs02817965
Type: Neutral
Formula: C21H24N2O2
SMILES:   O(C(=O)c1n(c2c(c1)cccc2)-c1ccccc1)CCN(CC)CC
InChI:   InChI=1/C21H24N2O2/c1-3-22(4-2)14-15-25-21(24)20-16-17-10-8-9-13-19(17)23(20)18-11-6-5-7-12-18/h5-13,16H,3-4,14-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -4.47961  SlogP: 4.1291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902822  Sterimol/B1: 2.8471  Sterimol/B2: 3.81023  Sterimol/B3: 5.05431
  Sterimol/B4: 6.33964  Sterimol/L: 15.9472 
 
 Surface and Volume Properties
  Accessible surface: 566.437  Positive charged surface: 361.634  Negative charged surface: 199.341  Volume: 347.875
  Hydrophobic surface: 489.61  Hydrophilic surface: 76.827
 
 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


MMs02817966
PUBCHEM-ZINC01654524