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IBS-ZINC06658602

 MMsINC code: MMs01959375
Type: Neutral
Formula: C23H24N4O4
SMILES:   O=C1N(N=Nc2c1cccc2)CC1CCC(CC1)C(=O)NC(C(O)=O)c1ccccc1
InChI:   InChI=1/C23H24N4O4/c28-21(24-20(23(30)31)16-6-2-1-3-7-16)17-12-10-15(11-13-17)14-27-22(29)18-8-4-5-9-19(18)25-26-27/h1-9,15,17,20H,10-14H2,(H,24,28)(H,30,31)/t15-,17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.469 g/mol  logS: -4.47976  SlogP: 3.9851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613916  Sterimol/B1: 2.48027  Sterimol/B2: 3.45939  Sterimol/B3: 4.03791
  Sterimol/B4: 8.88809  Sterimol/L: 18.1407 
 
 Surface and Volume Properties
  Accessible surface: 702.035  Positive charged surface: 407.103  Negative charged surface: 294.932  Volume: 391.75
  Hydrophobic surface: 561.464  Hydrophilic surface: 140.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01959376
IBS-ZINC06658602