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CHEMDIV-ZINC06805883

 MMsINC code: MMs01033146
Type: Neutral
Formula: C22H21N3O2
SMILES:   O1Cc2c(n(nc2)CC(=O)N2CCCc3c2cccc3)-c2cc(ccc12)C
InChI:   InChI=1/C22H21N3O2/c1-15-8-9-20-18(11-15)22-17(14-27-20)12-23-25(22)13-21(26)24-10-4-6-16-5-2-3-7-19(16)24/h2-3,5,7-9,11-12H,4,6,10,13-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.429 g/mol  logS: -5.03289  SlogP: 4.26309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190331  Sterimol/B1: 2.25566  Sterimol/B2: 4.5812  Sterimol/B3: 4.95989
  Sterimol/B4: 9.27183  Sterimol/L: 14.573 
 
 Surface and Volume Properties
  Accessible surface: 583.073  Positive charged surface: 388.52  Negative charged surface: 194.553  Volume: 347.625
  Hydrophobic surface: 525.374  Hydrophilic surface: 57.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.