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CHEMDIV-ZINC04912742

 MMsINC code: MMs00965447
Type: Neutral
Formula: C23H24N4O3
SMILES:   O=C1C(N2CCC(CC2)C)\C(=N\Cc2ccc(cc2)C(=O)Nc2cccnc2)\C1=O
InChI:   InChI=1/C23H24N4O3/c1-15-8-11-27(12-9-15)20-19(21(28)22(20)29)25-13-16-4-6-17(7-5-16)23(30)26-18-3-2-10-24-14-18/h2-7,10,14-15,20H,8-9,11-13H2,1H3,(H,26,30)/b25-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -4.47521  SlogP: 2.7936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034449  Sterimol/B1: 2.85748  Sterimol/B2: 3.81737  Sterimol/B3: 5.42902
  Sterimol/B4: 5.91835  Sterimol/L: 22.6548 
 
 Surface and Volume Properties
  Accessible surface: 704.461  Positive charged surface: 450.206  Negative charged surface: 238.4  Volume: 388.75
  Hydrophobic surface: 523.901  Hydrophilic surface: 180.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00965448
CHEMDIV-ZINC04912742