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PUBCHEM-ZINC03689259

 MMsINC code: MMs03042983
Type: Ionized
Formula: C26H32N3+
SMILES:   [NH3+]CCCCc1c2c([nH]c1-c1c3c(nc(cc3)C)ccc1)c(ccc2)C(CC)C
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/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.563 g/mol  logS: -6.78356  SlogP: 5.76959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171491  Sterimol/B1: 3.751  Sterimol/B2: 6.12132  Sterimol/B3: 6.47093
  Sterimol/B4: 6.57366  Sterimol/L: 15.8719 
 
 Surface and Volume Properties
  Accessible surface: 728.852  Positive charged surface: 529.563  Negative charged surface: 192.507  Volume: 421
  Hydrophobic surface: 580.341  Hydrophilic surface: 148.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03042982
PUBCHEM-ZINC03689259