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COMGENEX-ZINC04562084

 MMsINC code: MMs01146648
Type: Neutral
Formula: C24H33N3O4
SMILES:   O1CCCC1CN(C(=O)c1ccc(cc1)CCCCCC)CC(=O)Nc1noc(c1)C
InChI:   InChI=1/C24H33N3O4/c1-3-4-5-6-8-19-10-12-20(13-11-19)24(29)27(16-21-9-7-14-30-21)17-23(28)25-22-15-18(2)31-26-22/h10-13,15,21H,3-9,14,16-17H2,1-2H3,(H,25,26,28)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=109.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.545 g/mol  logS: -6.43749  SlogP: 4.36569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792746  Sterimol/B1: 2.19939  Sterimol/B2: 5.82568  Sterimol/B3: 5.91444
  Sterimol/B4: 10.0237  Sterimol/L: 19.5106 
 
 Surface and Volume Properties
  Accessible surface: 778.554  Positive charged surface: 541.683  Negative charged surface: 236.871  Volume: 432.375
  Hydrophobic surface: 654.763  Hydrophilic surface: 123.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.