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COMGENEX-ZINC04346048

 MMsINC code: MMs01131492
Type: Neutral
Formula: C23H30N4O4
SMILES:   O(C(=O)CNC(=O)N(CC(=O)N(Cc1ccccc1)Cc1n(ccc1)C)C1CC1)CC
InChI:   InChI=1/C23H30N4O4/c1-3-31-22(29)14-24-23(30)27(19-11-12-19)17-21(28)26(15-18-8-5-4-6-9-18)16-20-10-7-13-25(20)2/h4-10,13,19H,3,11-12,14-17H2,1-2H3,(H,24,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.517 g/mol  logS: -2.87863  SlogP: 3.183  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0794919  Sterimol/B1: 2.59365  Sterimol/B2: 6.00757  Sterimol/B3: 6.68932
  Sterimol/B4: 6.93607  Sterimol/L: 19.3535 
 
 Surface and Volume Properties
  Accessible surface: 716.834  Positive charged surface: 475.087  Negative charged surface: 241.747  Volume: 425.125
  Hydrophobic surface: 535.793  Hydrophilic surface: 181.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.