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PUBCHEM-ZINC03689378

 MMsINC code: MMs03043052
Type: Neutral
Formula: C25H29N3
SMILES:   [nH]1c2c(cccc2CCCC)c(CCCCN)c1-c1c2c(nccc2)ccc1
InChI:   InChI=1/C25H29N3/c1-2-3-9-18-10-6-12-21-22(11-4-5-16-26)25(28-24(18)21)20-13-7-15-23-19(20)14-8-17-27-23/h6-8,10,12-15,17,28H,2-5,9,11,16,26H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9334 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: 0.204947  Sterimol/B1: 2.75732  Sterimol/B2: 5.72182  Sterimol/B3: 5.83565
  Sterimol/B4: 7.11953  Sterimol/L: 16.34 
 
 Surface and Volume Properties
  Accessible surface: 701.245  Positive charged surface: 495.992  Negative charged surface: 198.907  Volume: 397.5
  Hydrophobic surface: 579.444  Hydrophilic surface: 121.801
 
 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


MMs03043053
PUBCHEM-ZINC03689378