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ANALYTICONDISCOVERY-ZINC05410069

MMsINC code: MMs00036417

Type: Neutral
Formula: C23H31N5O3
SMILES:   O1C2C(OCC2n2nnc(c2)CC2CCCCC2)C(NC(=O)NCc2ccccc2)C1
InChI:   InChI=1/C23H31N5O3/c29-23(24-12-17-9-5-2-6-10-17)25-19-14-30-22-20(15-31-21(19)22)28-13-18(26-27-28)11-16-7-3-1-4-8-16/h2,5-6,9-10,13,16,19-22H,1,3-4,7-8,11-12,14-15H2,(H2,24,25,29)/t19-,20-,21+,22+/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=58.3532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.533 g/mol  logS: -4.58906  SlogP: 2.96947  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0348197  Sterimol/B1: 2.40003  Sterimol/B2: 3.56729  Sterimol/B3: 4.16756
  Sterimol/B4: 8.20393  Sterimol/L: 22.7955 
 
 Surface and Volume Properties
  Accessible surface: 751.469  Positive charged surface: 531.24  Negative charged surface: 220.229  Volume: 414.875
  Hydrophobic surface: 609.348  Hydrophilic surface: 142.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.