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PUBCHEM-ZINC03687962

 MMsINC code: MMs03042408
Type: Neutral
Formula: C26H31N3
SMILES:   [nH]1c2c(cc(cc2)C(CC)C)c(CCCCN)c1-c1c2c(nc(cc2)C)ccc1
InChI:   InChI=1/C26H31N3/c1-4-17(2)19-12-14-25-23(16-19)22(8-5-6-15-27)26(29-25)21-9-7-10-24-20(21)13-11-18(3)28-24/h7,9-14,16-17,29H,4-6,8,15,27H2,1-3H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.555 g/mol  logS: -7.1214  SlogP: 6.48639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174113  Sterimol/B1: 3.02484  Sterimol/B2: 3.78775  Sterimol/B3: 7.0794
  Sterimol/B4: 8.75394  Sterimol/L: 17.299 
 
 Surface and Volume Properties
  Accessible surface: 723.668  Positive charged surface: 502.709  Negative charged surface: 214.655  Volume: 413
  Hydrophobic surface: 578.766  Hydrophilic surface: 144.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03042409
PUBCHEM-ZINC03687962