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PUBCHEM-ZINC06026278

 MMsINC code: MMs03501175
Type: Neutral
Formula: C25H29N3
SMILES:   [nH]1c2c(cccc2CCCC)c(CCCCN)c1-c1cc2c(nc1)cccc2
InChI:   InChI=1/C25H29N3/c1-2-3-9-18-11-8-13-22-21(12-6-7-15-26)25(28-24(18)22)20-16-19-10-4-5-14-23(19)27-17-20/h4-5,8,10-11,13-14,16-17,28H,2-3,6-7,9,12,15,26H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.528 g/mol  logS: -6.49456  SlogP: 6.00704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756274  Sterimol/B1: 3.035  Sterimol/B2: 4.63556  Sterimol/B3: 5.93334
  Sterimol/B4: 7.95341  Sterimol/L: 17.0323 
 
 Surface and Volume Properties
  Accessible surface: 703.747  Positive charged surface: 477.661  Negative charged surface: 217.281  Volume: 396.125
  Hydrophobic surface: 579.269  Hydrophilic surface: 124.478
 
 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


MMs03501176
PUBCHEM-ZINC06026278