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PUBCHEM-ZINC03687962

 MMsINC code: MMs03042409
Type: Ionized
Formula: C26H32N3+
SMILES:   [NH3+]CCCCc1c2cc(ccc2[nH]c1-c1c2c(nc(cc2)C)ccc1)C(CC)C
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/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.563 g/mol  logS: -7.09701  SlogP: 5.76959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136859  Sterimol/B1: 2.82112  Sterimol/B2: 4.42207  Sterimol/B3: 6.45559
  Sterimol/B4: 9.70969  Sterimol/L: 17.9607 
 
 Surface and Volume Properties
  Accessible surface: 745.317  Positive charged surface: 539.012  Negative charged surface: 199.491  Volume: 421.25
  Hydrophobic surface: 586.815  Hydrophilic surface: 158.502
 
 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:


MMs03042408
PUBCHEM-ZINC03687962