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COMGENEX-ZINC06689593

 MMsINC code: MMs01184739
Type: Neutral
Formula: C21H28ClN3O2
SMILES:   Clc1ccccc1Cn1ccnc1CN(CC1OCCC1)C(=O)CC(C)C
InChI:   InChI=1/C21H28ClN3O2/c1-16(2)12-21(26)25(14-18-7-5-11-27-18)15-20-23-9-10-24(20)13-17-6-3-4-8-19(17)22/h3-4,6,8-10,16,18H,5,7,11-15H2,1-2H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=74.9664 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: 0.138978  Sterimol/B1: 3.71943  Sterimol/B2: 4.37581  Sterimol/B3: 5.36663
  Sterimol/B4: 8.16926  Sterimol/L: 16.3672 
 
 Surface and Volume Properties
  Accessible surface: 668.766  Positive charged surface: 454.592  Negative charged surface: 214.174  Volume: 383.375
  Hydrophobic surface: 580.187  Hydrophilic surface: 88.579
 
 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.