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COMGENEX-ZINC06723318

 MMsINC code: MMs01194002
Type: Neutral
Formula: C21H28ClN3O2
SMILES:   Clc1cc(ccc1)Cn1ccnc1CN(CC1OCCC1)C(=O)CC(C)C
InChI:   InChI=1/C21H28ClN3O2/c1-16(2)11-21(26)25(14-19-7-4-10-27-19)15-20-23-8-9-24(20)13-17-5-3-6-18(22)12-17/h3,5-6,8-9,12,16,19H,4,7,10-11,13-15H2,1-2H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=73.4685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.927 g/mol  logS: -4.19185  SlogP: 4.6713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108709  Sterimol/B1: 3.88934  Sterimol/B2: 4.6408  Sterimol/B3: 6.26357
  Sterimol/B4: 7.05445  Sterimol/L: 16.5105 
 
 Surface and Volume Properties
  Accessible surface: 657.464  Positive charged surface: 437.511  Negative charged surface: 219.953  Volume: 386.375
  Hydrophobic surface: 561.517  Hydrophilic surface: 95.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.