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PUBCHEM-ZINC06049570

 MMsINC code: MMs03514178
Type: Neutral
Formula: C24H26N4O3
SMILES:   O=C1N(C(CC(C)C)C(=O)NCC(=O)N)C(c2c1cccc2)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H26N4O3/c1-14(2)11-20(23(30)27-13-21(25)29)28-22(16-8-3-4-9-17(16)24(28)31)18-12-26-19-10-6-5-7-15(18)19/h3-10,12,14,20,22,26H,11,13H2,1-2H3,(H2,25,29)(H,27,30)/t20-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -5.61577  SlogP: 2.8248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.343175  Sterimol/B1: 2.16908  Sterimol/B2: 2.98767  Sterimol/B3: 7.61972
  Sterimol/B4: 10.2063  Sterimol/L: 15.1668 
 
 Surface and Volume Properties
  Accessible surface: 686.951  Positive charged surface: 416.697  Negative charged surface: 267.832  Volume: 404
  Hydrophobic surface: 455.218  Hydrophilic surface: 231.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.