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PUBCHEM-ZINC03688242

 MMsINC code: MMs03042598
Type: Neutral
Formula: C22H29N3
SMILES:   [nH]1c2c(c(CCCCN)c1-c1cc(N(C)C)ccc1)c(cc(c2)C)C
InChI:   InChI=1/C22H29N3/c1-15-12-16(2)21-19(10-5-6-11-23)22(24-20(21)13-15)17-8-7-9-18(14-17)25(3)4/h7-9,12-14,24H,5-6,10-11,23H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.495 g/mol  logS: -5.07514  SlogP: 4.79911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115357  Sterimol/B1: 2.26505  Sterimol/B2: 3.52716  Sterimol/B3: 5.05261
  Sterimol/B4: 11.6688  Sterimol/L: 15.7707 
 
 Surface and Volume Properties
  Accessible surface: 649.57  Positive charged surface: 475.677  Negative charged surface: 169.595  Volume: 363.625
  Hydrophobic surface: 560.297  Hydrophilic surface: 89.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs03042599
PUBCHEM-ZINC03688242