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CHEMDIV-ZINC06900145

 MMsINC code: MMs01058570
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C1N(N=Cc2c1n(c1c2cccc1)CCC)CC(=O)NC(C)c1ccccc1
InChI:   InChI=1/C23H24N4O2/c1-3-13-26-20-12-8-7-11-18(20)19-14-24-27(23(29)22(19)26)15-21(28)25-16(2)17-9-5-4-6-10-17/h4-12,14,16H,3,13,15H2,1-2H3,(H,25,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -4.92015  SlogP: 4.0803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528229  Sterimol/B1: 2.01202  Sterimol/B2: 3.71457  Sterimol/B3: 3.80333
  Sterimol/B4: 9.42192  Sterimol/L: 19.453 
 
 Surface and Volume Properties
  Accessible surface: 681.791  Positive charged surface: 422.664  Negative charged surface: 253.939  Volume: 384.875
  Hydrophobic surface: 540.722  Hydrophilic surface: 141.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.