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IBS-ZINC06665005

 MMsINC code: MMs01964036
Type: Neutral
Formula: C24H26N4O2
SMILES:   O(CCn1c(C)c(C)c(-c2[nH]c3c(n2)cccc3)c1NC(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C24H26N4O2/c1-15-9-11-18(12-10-15)24(29)27-23-21(16(2)17(3)28(23)13-14-30-4)22-25-19-7-5-6-8-20(19)26-22/h5-12H,13-14H2,1-4H3,(H,25,26)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -6.19914  SlogP: 5.12176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559025  Sterimol/B1: 2.32787  Sterimol/B2: 3.06306  Sterimol/B3: 3.78082
  Sterimol/B4: 11.7599  Sterimol/L: 15.2955 
 
 Surface and Volume Properties
  Accessible surface: 693.854  Positive charged surface: 448.724  Negative charged surface: 245.13  Volume: 399.75
  Hydrophobic surface: 644.313  Hydrophilic surface: 49.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.