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PUBCHEM-ZINC03689259

 MMsINC code: MMs03042982
Type: Neutral
Formula: C26H31N3
SMILES:   [nH]1c2c(cccc2C(CC)C)c(CCCCN)c1-c1c2c(nc(cc2)C)ccc1
InChI:   InChI=1/C26H31N3/c1-4-17(2)19-10-7-11-23-22(9-5-6-16-27)26(29-25(19)23)21-12-8-13-24-20(21)15-14-18(3)28-24/h7-8,10-15,17,29H,4-6,9,16,27H2,1-3H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.555 g/mol  logS: -6.80795  SlogP: 6.48639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18107  Sterimol/B1: 4.14121  Sterimol/B2: 5.78401  Sterimol/B3: 5.81607
  Sterimol/B4: 7.71071  Sterimol/L: 15.8102 
 
 Surface and Volume Properties
  Accessible surface: 715.145  Positive charged surface: 495.419  Negative charged surface: 214.074  Volume: 412.75
  Hydrophobic surface: 577.467  Hydrophilic surface: 137.678
 
 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


MMs03042983
PUBCHEM-ZINC03689259