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CHEMBRIDGE-ZINC02866250

 MMsINC code: MMs00729550
Type: Neutral
Formula: C25H29N3O3
SMILES:   O(CC)c1cc(ccc1OCC)CCNC(=O)c1cccnc1NCc1ccccc1
InChI:   InChI=1/C25H29N3O3/c1-3-30-22-13-12-19(17-23(22)31-4-2)14-16-27-25(29)21-11-8-15-26-24(21)28-18-20-9-6-5-7-10-20/h5-13,15,17H,3-4,14,16,18H2,1-2H3,(H,26,28)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -4.73304  SlogP: 4.72997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123167  Sterimol/B1: 2.81794  Sterimol/B2: 4.59084  Sterimol/B3: 7.81899
  Sterimol/B4: 9.37374  Sterimol/L: 18.2664 
 
 Surface and Volume Properties
  Accessible surface: 800.335  Positive charged surface: 553.535  Negative charged surface: 246.8  Volume: 427.75
  Hydrophobic surface: 685.006  Hydrophilic surface: 115.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.