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NCID-ZINC05104043

 MMsINC code: MMs02440376
Type: Tautomer
Formula: C36H39N5
SMILES:   n12c(C=CC=C1)c(CN1CCN(CC1)c1ccccc1)c(-c1ccccc1)c2CN1CCN(CC1)
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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=271.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 541.743 g/mol  logS: -6.8392  SlogP: 6.8298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286164  Sterimol/B1: 2.517  Sterimol/B2: 4.3425  Sterimol/B3: 9.1443
  Sterimol/B4: 10.9064  Sterimol/L: 16.4277 
 
 Surface and Volume Properties
  Accessible surface: 856.732  Positive charged surface: 563.557  Negative charged surface: 293.175  Volume: 558.625
  Hydrophobic surface: 821.311  Hydrophilic surface: 35.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02440375
NCID-ZINC05104043