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COMGENEX-ZINC00742325

 MMsINC code: MMs01126785
Type: Neutral
Formula: C21H25N3O4
SMILES:   O1CCCC1CN(Cc1occc1)C(=O)CN(C(=O)c1cccnc1)C1CC1
InChI:   InChI=1/C21H25N3O4/c25-20(15-24(17-7-8-17)21(26)16-4-1-9-22-12-16)23(13-18-5-2-10-27-18)14-19-6-3-11-28-19/h1-2,4-5,9-10,12,17,19H,3,6-8,11,13-15H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.448 g/mol  logS: -3.00033  SlogP: 2.7534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976321  Sterimol/B1: 2.81673  Sterimol/B2: 4.43502  Sterimol/B3: 5.19331
  Sterimol/B4: 8.39176  Sterimol/L: 15.3586 
 
 Surface and Volume Properties
  Accessible surface: 617.619  Positive charged surface: 429.426  Negative charged surface: 188.193  Volume: 367.375
  Hydrophobic surface: 519.931  Hydrophilic surface: 97.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.