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NCID-ZINC05104043

 MMsINC code: MMs02440375
Type: Neutral
Formula: C36H41N5+2
SMILES:   [NH+]1(CCN(CC1)c1ccccc1)Cc1c2n(C=CC=C2)c(C[NH+]2CCN(CC2)c2cc
ccc2)c1-c1ccccc1
InChI:   InChI=1/C36H39N5/c1-4-12-30(13-5-1)36-33(28-37-20-24-39(25-21-37)31-14-6-2-7-15-31)34-18-10-11-19-41(34)35(36)29-38-22-26-40(27-23-38)32-16-8-3-9-17-32/h1-19H,20-29H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 543.759 g/mol  logS: -6.79042  SlogP: 3.9956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395614  Sterimol/B1: 2.57175  Sterimol/B2: 3.65495  Sterimol/B3: 3.84941
  Sterimol/B4: 11.2328  Sterimol/L: 25.4776 
 
 Surface and Volume Properties
  Accessible surface: 893.365  Positive charged surface: 610.68  Negative charged surface: 282.684  Volume: 577.75
  Hydrophobic surface: 837.933  Hydrophilic surface: 55.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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: 0
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Ions/Tautomers related molecules


MMs02440376
NCID-ZINC05104043