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NANOSIN-ZINC04417656

 MMsINC code: MMs02206118
Type: Neutral
Formula: C28H26N4O
SMILES:   Oc1cc2-n3c(nc4c3cccc4)C(=Cc2cc1CCCCCC)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C28H26N4O/c1-2-3-4-5-10-18-15-19-16-20(27-29-21-11-6-7-12-22(21)30-27)28-31-23-13-8-9-14-24(23)32(28)25(19)17-26(18)33/h6-9,11-17,33H,2-5,10H2,1H3,(H,29,30)

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Potential Energy
Epot(MMFF94)=104.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.543 g/mol  logS: -8.35968  SlogP: 6.44976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297921  Sterimol/B1: 2.19243  Sterimol/B2: 5.27788  Sterimol/B3: 5.29957
  Sterimol/B4: 9.67654  Sterimol/L: 21.4487 
 
 Surface and Volume Properties
  Accessible surface: 749.549  Positive charged surface: 463.929  Negative charged surface: 285.621  Volume: 431
  Hydrophobic surface: 638.525  Hydrophilic surface: 111.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: no related molecules available.