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CHEMBLOCK-ZINC04744436

 MMsINC code: MMs00575876
Type: Neutral
Formula: C27H30N4
SMILES:   [nH]1c2c(cccc2)c(-c2cc-3n(N=C(c4c-3c(n(c4C)C3CCCCC3)C)C)c2)c
1C
InChI:   InChI=1/C27H30N4/c1-16-26(22-12-8-9-13-23(22)28-16)20-14-24-27-19(4)31(21-10-6-5-7-11-21)18(3)25(27)17(2)29-30(24)15-20/h8-9,12-15,21,28H,5-7,10-11H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.565 g/mol  logS: -6.24991  SlogP: 7.21656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079376  Sterimol/B1: 2.40704  Sterimol/B2: 2.50234  Sterimol/B3: 6.91538
  Sterimol/B4: 8.1566  Sterimol/L: 19.5791 
 
 Surface and Volume Properties
  Accessible surface: 702.163  Positive charged surface: 438.267  Negative charged surface: 256.848  Volume: 423
  Hydrophobic surface: 627.81  Hydrophilic surface: 74.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.