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PUBCHEM-ZINC03045871

 MMsINC code: MMs02985534
Type: Neutral
Formula: C25H28N4O2
SMILES:   O=C(N1CCc2c1cccc2)C(n1ccnc1)CC(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C25H28N4O2/c1-19(11-12-20-7-3-2-4-8-20)27-24(30)17-23(28-16-14-26-18-28)25(31)29-15-13-21-9-5-6-10-22(21)29/h2-10,14,16,18-19,23H,11-13,15,17H2,1H3,(H,27,30)/t19-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -4.37026  SlogP: 3.63654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735474  Sterimol/B1: 3.35421  Sterimol/B2: 3.75322  Sterimol/B3: 5.03812
  Sterimol/B4: 8.06113  Sterimol/L: 19.8014 
 
 Surface and Volume Properties
  Accessible surface: 727.981  Positive charged surface: 480.65  Negative charged surface: 247.331  Volume: 418.375
  Hydrophobic surface: 641.115  Hydrophilic surface: 86.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.