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PUBCHEM-ZINC05986625

 MMsINC code: MMs03478844
Type: Neutral
Formula: C23H25N3
SMILES:   [nH]1c2c(cc(cc2C)C)c(CCCCN)c1-c1cc2c(nc1)cccc2
InChI:   InChI=1/C23H25N3/c1-15-11-16(2)22-20(12-15)19(8-5-6-10-24)23(26-22)18-13-17-7-3-4-9-21(17)25-14-18/h3-4,7,9,11-14,26H,5-6,8,10,24H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.474 g/mol  logS: -5.42282  SlogP: 5.28131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829094  Sterimol/B1: 3.69836  Sterimol/B2: 3.70554  Sterimol/B3: 6.24512
  Sterimol/B4: 7.58598  Sterimol/L: 17.0932 
 
 Surface and Volume Properties
  Accessible surface: 652.343  Positive charged surface: 431.594  Negative charged surface: 211.257  Volume: 363.875
  Hydrophobic surface: 548.564  Hydrophilic surface: 103.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03478845
PUBCHEM-ZINC05986625