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NCID-ZINC04995699

 MMsINC code: MMs02426209
Type: Neutral
Formula: C28H36N4
SMILES:   [nH]1c2ccc1C(c1[nH]c(cc1)C(c1[nH]c(cc1)C(c1c(c[nH]c1)C2(C)C)
(C)C)(C)C)(C)C
InChI:   InChI=1/C28H36N4/c1-25(2)17-15-29-16-18(17)26(3,4)20-10-12-22(31-20)28(7,8)24-14-13-23(32-24)27(5,6)21-11-9-19(25)30-21/h9-16,29-32H,1-8H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.624 g/mol  logS: -3.25566  SlogP: 6.616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238614  Sterimol/B1: 2.40455  Sterimol/B2: 2.88531  Sterimol/B3: 5.32714
  Sterimol/B4: 9.32755  Sterimol/L: 13.0674 
 
 Surface and Volume Properties
  Accessible surface: 633.945  Positive charged surface: 413.185  Negative charged surface: 220.76  Volume: 448.5
  Hydrophobic surface: 452.178  Hydrophilic surface: 181.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.