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CHEMDIV-ZINC04104504

 MMsINC code: MMs00926814
Type: Neutral
Formula: C22H23N3O2
SMILES:   O=C1N(C(=O)C2N3N(CCC3)C(C12)c1ccc(cc1)C)c1cc(ccc1)C
InChI:   InChI=1/C22H23N3O2/c1-14-7-9-16(10-8-14)19-18-20(24-12-4-11-23(19)24)22(27)25(21(18)26)17-6-3-5-15(2)13-17/h3,5-10,13,18-20H,4,11-12H2,1-2H3/t18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -4.42262  SlogP: 2.93454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892518  Sterimol/B1: 2.51992  Sterimol/B2: 2.56405  Sterimol/B3: 5.17333
  Sterimol/B4: 7.9824  Sterimol/L: 17.0399 
 
 Surface and Volume Properties
  Accessible surface: 596.279  Positive charged surface: 371.379  Negative charged surface: 224.9  Volume: 347.625
  Hydrophobic surface: 522.125  Hydrophilic surface: 74.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.