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NCID-ZINC05409508

 MMsINC code: MMs02459639
Type: Tautomer
Formula: C36H38N4
SMILES:   n1c2c(cccc2CC)c(NCCCCCCNc2c3c(nc4c2cccc4)c(ccc3)CC)c2c1cccc2
InChI:   InChI=1/C36H38N4/c1-3-25-15-13-19-29-33(25)39-31-21-9-7-17-27(31)35(29)37-23-11-5-6-12-24-38-36-28-18-8-10-22-32(28)40-34-26(4-2)16-14-20-30(34)36/h7-10,13-22H,3-6,11-12,23-24H2,1-2H3,(H,37,39)(H,38,40)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=226.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.728 g/mol  logS: -9.80104  SlogP: 9.29854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149588  Sterimol/B1: 3.14281  Sterimol/B2: 3.32497  Sterimol/B3: 4.19364
  Sterimol/B4: 7.99985  Sterimol/L: 26.1634 
 
 Surface and Volume Properties
  Accessible surface: 916.251  Positive charged surface: 598.16  Negative charged surface: 302.737  Volume: 552.375
  Hydrophobic surface: 811.132  Hydrophilic surface: 105.119
 
 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:


MMs02459638
NCID-ZINC05409508