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NCID-ZINC01624239

 MMsINC code: MMs02271309
Type: Neutral
Formula: C28H30N4
SMILES:   [nH]1c2c(cc1-c1nc(CC(C)C)c(nc1CC(C)C)-c1[nH]c3c(c1)cccc3)ccc
c2
InChI:   InChI=1/C28H30N4/c1-17(2)13-23-27(25-15-19-9-5-7-11-21(19)29-25)32-24(14-18(3)4)28(31-23)26-16-20-10-6-8-12-22(20)30-26/h5-12,15-18,29-30H,13-14H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.576 g/mol  logS: -7.26756  SlogP: 7.17014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565394  Sterimol/B1: 2.33698  Sterimol/B2: 3.33164  Sterimol/B3: 4.47894
  Sterimol/B4: 10.0323  Sterimol/L: 19.5115 
 
 Surface and Volume Properties
  Accessible surface: 731.158  Positive charged surface: 443.532  Negative charged surface: 279.097  Volume: 437.25
  Hydrophobic surface: 619.157  Hydrophilic surface: 112.001
 
 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: 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.