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PUBCHEM-ZINC00285050

 MMsINC code: MMs02650413
Type: Neutral
Formula: C22H29N3
SMILES:   n1ccccc1CN1CCN(CC1)C1CCC(CC1)c1ccccc1
InChI:   InChI=1/C22H29N3/c1-2-6-19(7-3-1)20-9-11-22(12-10-20)25-16-14-24(15-17-25)18-21-8-4-5-13-23-21/h1-8,13,20,22H,9-12,14-18H2/t20-,22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.495 g/mol  logS: -3.17114  SlogP: 4.192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617323  Sterimol/B1: 3.71923  Sterimol/B2: 3.97801  Sterimol/B3: 4.27566
  Sterimol/B4: 5.59369  Sterimol/L: 18.761 
 
 Surface and Volume Properties
  Accessible surface: 630.487  Positive charged surface: 464.161  Negative charged surface: 166.326  Volume: 355.75
  Hydrophobic surface: 607.748  Hydrophilic surface: 22.739
 
 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


MMs02650414
PUBCHEM-ZINC00285050