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PUBCHEM-ZINC00021106

 MMsINC code: MMs02626821
Type: Neutral
Formula: C20H27N3O
SMILES:   O(CC)c1cccnc1N(C)C1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C20H27N3O/c1-3-24-19-10-7-13-21-20(19)22(2)18-11-14-23(15-12-18)16-17-8-5-4-6-9-17/h4-10,13,18H,3,11-12,14-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.456 g/mol  logS: -2.96117  SlogP: 3.8475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999023  Sterimol/B1: 2.63872  Sterimol/B2: 3.52759  Sterimol/B3: 5.48267
  Sterimol/B4: 6.52115  Sterimol/L: 17.0054 
 
 Surface and Volume Properties
  Accessible surface: 611.039  Positive charged surface: 460.579  Negative charged surface: 150.46  Volume: 343.875
  Hydrophobic surface: 575.509  Hydrophilic surface: 35.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02626822
PUBCHEM-ZINC00021106