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PUBCHEM-ZINC01995094

 MMsINC code: MMs02838413
Type: Neutral
Formula: C20H29N3O
SMILES:   O=C(N)C(CCN(C)C)(CCN(C)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C20H29N3O/c1-22(2)14-12-20(19(21)24,13-15-23(3)4)18-11-7-9-16-8-5-6-10-17(16)18/h5-11H,12-15H2,1-4H3,(H2,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.472 g/mol  logS: -3.52479  SlogP: 2.4663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25035  Sterimol/B1: 4.08959  Sterimol/B2: 4.20904  Sterimol/B3: 5.35356
  Sterimol/B4: 7.2544  Sterimol/L: 14.7694 
 
 Surface and Volume Properties
  Accessible surface: 588.532  Positive charged surface: 449.644  Negative charged surface: 132.085  Volume: 347.375
  Hydrophobic surface: 511.144  Hydrophilic surface: 77.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02838414
PUBCHEM-ZINC01995094