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COMGENEX-ZINC06690287

 MMsINC code: MMs01185588
Type: Neutral
Formula: C24H33N3O2
SMILES:   O1CCCC1CN(C(=O)C1CCC1)Cc1nccn1Cc1c(cc(cc1C)C)C
InChI:   InChI=1/C24H33N3O2/c1-17-12-18(2)22(19(3)13-17)15-26-10-9-25-23(26)16-27(14-21-8-5-11-29-21)24(28)20-6-4-7-20/h9-10,12-13,20-21H,4-8,11,14-16H2,1-3H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=99.2879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.547 g/mol  logS: -4.46383  SlogP: 4.69716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893508  Sterimol/B1: 4.00083  Sterimol/B2: 4.49949  Sterimol/B3: 5.06716
  Sterimol/B4: 5.85422  Sterimol/L: 18.2217 
 
 Surface and Volume Properties
  Accessible surface: 675.007  Positive charged surface: 400.542  Negative charged surface: 139.157  Volume: 414.875
  Hydrophobic surface: 637.443  Hydrophilic surface: 37.564
 
 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.