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PUBCHEM-ZINC03741044

 MMsINC code: MMs03066688
Type: Neutral
Formula: C23H25N3
SMILES:   [nH]1c2c(cccc2CC)c(CCCCN)c1-c1c2c(nccc2)ccc1
InChI:   InChI=1/C23H25N3/c1-2-16-8-5-10-19-20(9-3-4-14-24)23(26-22(16)19)18-11-6-13-21-17(18)12-7-15-25-21/h5-8,10-13,15,26H,2-4,9,14,24H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.474 g/mol  logS: -5.46412  SlogP: 5.22684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233229  Sterimol/B1: 3.35154  Sterimol/B2: 5.62009  Sterimol/B3: 6.35753
  Sterimol/B4: 6.70433  Sterimol/L: 14.0305 
 
 Surface and Volume Properties
  Accessible surface: 632.674  Positive charged surface: 439.062  Negative charged surface: 187.247  Volume: 360.375
  Hydrophobic surface: 513.379  Hydrophilic surface: 119.295
 
 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


MMs03066689
PUBCHEM-ZINC03741044