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CHEMDIV-ZINC06950274

 MMsINC code: MMs01068238
Type: Neutral
Formula: C22H23N3O3
SMILES:   O(C)c1cc(N2N=C(c3c(cccc3)C2=O)C(=O)N2CC(CCC2)C)ccc1
InChI:   InChI=1/C22H23N3O3/c1-15-7-6-12-24(14-15)22(27)20-18-10-3-4-11-19(18)21(26)25(23-20)16-8-5-9-17(13-16)28-2/h3-5,8-11,13,15H,6-7,12,14H2,1-2H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=123.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -4.9822  SlogP: 3.3182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939028  Sterimol/B1: 2.41406  Sterimol/B2: 3.69487  Sterimol/B3: 4.68897
  Sterimol/B4: 10.0464  Sterimol/L: 16.8568 
 
 Surface and Volume Properties
  Accessible surface: 643.71  Positive charged surface: 431.009  Negative charged surface: 212.701  Volume: 364
  Hydrophobic surface: 548.16  Hydrophilic surface: 95.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.