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SPECS-ZINC04660242

 MMsINC code: MMs03941984
Type: Neutral
Formula: C24H34N4
SMILES:   N(=C(/NC(CC)C)\C(=N/c1ccc(cc1)C)\NC(CC)C)/c1ccc(cc1)C
InChI:   InChI=1/C24H34N4/c1-7-19(5)25-23(27-21-13-9-17(3)10-14-21)24(26-20(6)8-2)28-22-15-11-18(4)12-16-22/h9-16,19-20H,7-8H2,1-6H3,(H,25,27)(H,26,28)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.564 g/mol  logS: -6.43316  SlogP: 5.83984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.341959  Sterimol/B1: 2.07877  Sterimol/B2: 3.8438  Sterimol/B3: 8.46493
  Sterimol/B4: 9.06746  Sterimol/L: 15.2869 
 
 Surface and Volume Properties
  Accessible surface: 681.306  Positive charged surface: 456.048  Negative charged surface: 225.257  Volume: 414.625
  Hydrophobic surface: 600.441  Hydrophilic surface: 80.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.