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NCID-ZINC05782278

 MMsINC code: MMs02497450
Type: Neutral
Formula: C25H30N4O2
SMILES:   O=C1N(N(C(=O)C1(NN=C1CCCCC1)CCCC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H30N4O2/c1-2-3-19-25(27-26-20-13-7-4-8-14-20)23(30)28(21-15-9-5-10-16-21)29(24(25)31)22-17-11-6-12-18-22/h5-6,9-12,15-18,27H,2-4,7-8,13-14,19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.541 g/mol  logS: -6.14645  SlogP: 4.8201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259043  Sterimol/B1: 2.49239  Sterimol/B2: 4.86179  Sterimol/B3: 5.64556
  Sterimol/B4: 11.2855  Sterimol/L: 15.0122 
 
 Surface and Volume Properties
  Accessible surface: 716.922  Positive charged surface: 469.9  Negative charged surface: 247.022  Volume: 421.25
  Hydrophobic surface: 640.773  Hydrophilic surface: 76.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.