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COMGENEX-ZINC06836359

 MMsINC code: MMs01214996
Type: Neutral
Formula: C24H30N2O4
SMILES:   O(C(=O)c1n(CC)c(C)c(C(=O)CN(C(=O)C2CC2c2ccccc2)CC)c1C)C
InChI:   InChI=1/C24H30N2O4/c1-6-25(23(28)19-13-18(19)17-11-9-8-10-12-17)14-20(27)21-15(3)22(24(29)30-5)26(7-2)16(21)4/h8-12,18-19H,6-7,13-14H2,1-5H3/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.514 g/mol  logS: -3.56755  SlogP: 4.01274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387906  Sterimol/B1: 2.79782  Sterimol/B2: 3.62892  Sterimol/B3: 4.7697
  Sterimol/B4: 6.29675  Sterimol/L: 21.4165 
 
 Surface and Volume Properties
  Accessible surface: 722.669  Positive charged surface: 472.277  Negative charged surface: 250.392  Volume: 417.375
  Hydrophobic surface: 582.449  Hydrophilic surface: 140.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.