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IBS-ZINC03984943

 MMsINC code: MMs01873098
Type: Neutral
Formula: C24H24N4O3
SMILES:   O=C1N(c2ccc(cc2)C(C)C)C(=O)NC(=O)C1C1NCCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C24H24N4O3/c1-13(2)14-7-9-15(10-8-14)28-23(30)19(22(29)27-24(28)31)21-20-17(11-12-25-21)16-5-3-4-6-18(16)26-20/h3-10,13,19,21,25-26H,11-12H2,1-2H3,(H,27,29,31)/t19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.481 g/mol  logS: -5.66803  SlogP: 3.47277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160178  Sterimol/B1: 3.47558  Sterimol/B2: 4.62008  Sterimol/B3: 4.8667
  Sterimol/B4: 9.14973  Sterimol/L: 15.7095 
 
 Surface and Volume Properties
  Accessible surface: 662.763  Positive charged surface: 421.008  Negative charged surface: 236.185  Volume: 391.125
  Hydrophobic surface: 479.066  Hydrophilic surface: 183.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.