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COMGENEX-ZINC06723560

 MMsINC code: MMs01194276
Type: Neutral
Formula: C21H28FN3O2
SMILES:   Fc1ccc(cc1)Cn1ccnc1CN(CC1OCCC1)C(=O)CC(C)C
InChI:   InChI=1/C21H28FN3O2/c1-16(2)12-21(26)25(14-19-4-3-11-27-19)15-20-23-9-10-24(20)13-17-5-7-18(22)8-6-17/h5-10,16,19H,3-4,11-15H2,1-2H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=77.0857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.472 g/mol  logS: -3.75254  SlogP: 4.157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11238  Sterimol/B1: 2.32999  Sterimol/B2: 4.98762  Sterimol/B3: 5.40217
  Sterimol/B4: 7.58177  Sterimol/L: 16.4709 
 
 Surface and Volume Properties
  Accessible surface: 645.079  Positive charged surface: 443.78  Negative charged surface: 201.3  Volume: 374.625
  Hydrophobic surface: 549.111  Hydrophilic surface: 95.968
 
 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.