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ENAMINE-ZINC05066223

 MMsINC code: MMs01581633
Type: Neutral
Formula: C20H24N4O3
SMILES:   O=C1N(N=C(c2c1cccc2)C(=O)NNC(=O)CC1C2CC(C1)CC2)CC
InChI:   InChI=1/C20H24N4O3/c1-2-24-20(27)16-6-4-3-5-15(16)18(23-24)19(26)22-21-17(25)11-14-10-12-7-8-13(14)9-12/h3-6,12-14H,2,7-11H2,1H3,(H,21,25)(H,22,26)/t12-,13+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.437 g/mol  logS: -5.9661  SlogP: 1.8401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301305  Sterimol/B1: 2.29846  Sterimol/B2: 2.56551  Sterimol/B3: 4.73814
  Sterimol/B4: 9.43715  Sterimol/L: 18.4479 
 
 Surface and Volume Properties
  Accessible surface: 643.41  Positive charged surface: 432.411  Negative charged surface: 210.999  Volume: 351.875
  Hydrophobic surface: 490.119  Hydrophilic surface: 153.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.