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NCID-ZINC05492942

 MMsINC code: MMs02466383
Type: Tautomer
Formula: C38H30N4
SMILES:   n1c2c(ccc3c2cccc3)c(NCCCCNc2c3c(nc4c2cccc4)c2c(cc3)cccc2)c2c
1cccc2
InChI:   InChI=1/C38H30N4/c1-3-13-27-25(11-1)19-21-31-35(29-15-5-7-17-33(29)41-37(27)31)39-23-9-10-24-40-36-30-16-6-8-18-34(30)42-38-28-14-4-2-12-26(28)20-22-32(36)38/h1-8,11-22H,9-10,23-24H2,(H,39,41)(H,40,42)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=262.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.686 g/mol  logS: -11.8019  SlogP: 9.7  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148982  Sterimol/B1: 2.60325  Sterimol/B2: 3.70419  Sterimol/B3: 4.71394
  Sterimol/B4: 9.95801  Sterimol/L: 24.0071 
 
 Surface and Volume Properties
  Accessible surface: 892.742  Positive charged surface: 499.659  Negative charged surface: 354.091  Volume: 544.625
  Hydrophobic surface: 818.599  Hydrophilic surface: 74.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02466382
NCID-ZINC05492942