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CHEMDIV-ZINC04030387

 MMsINC code: MMs00923083
Type: Neutral
Formula: C23H24N4O3
SMILES:   O(C)c1ccccc1Nc1ncc(c2c1cccc2)C(=O)N1CCC(CC1)C(=O)N
InChI:   InChI=1/C23H24N4O3/c1-30-20-9-5-4-8-19(20)26-22-17-7-3-2-6-16(17)18(14-25-22)23(29)27-12-10-15(11-13-27)21(24)28/h2-9,14-15H,10-13H2,1H3,(H2,24,28)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -4.61414  SlogP: 3.3245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121441  Sterimol/B1: 2.5171  Sterimol/B2: 4.46399  Sterimol/B3: 6.35137
  Sterimol/B4: 7.2216  Sterimol/L: 17.2479 
 
 Surface and Volume Properties
  Accessible surface: 666.949  Positive charged surface: 452.92  Negative charged surface: 204.159  Volume: 382
  Hydrophobic surface: 519.723  Hydrophilic surface: 147.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.