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ANALYTICONDISCOVERY-ZINC03841275

 MMsINC code: MMs00028071
Type: Neutral
Formula: C23H26N4O3
SMILES:   O=C1N(c2ccc(cc2)C(C)(C)C)C(=O)N2C1CC(NC(=O)c1cccnc1)CC2
InChI:   InChI=1/C23H26N4O3/c1-23(2,3)16-6-8-18(9-7-16)27-21(29)19-13-17(10-12-26(19)22(27)30)25-20(28)15-5-4-11-24-14-15/h4-9,11,14,17,19H,10,12-13H2,1-3H3,(H,25,28)/t17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.486 g/mol  logS: -5.00665  SlogP: 3.1087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510452  Sterimol/B1: 2.88057  Sterimol/B2: 4.53189  Sterimol/B3: 4.89533
  Sterimol/B4: 4.98661  Sterimol/L: 20.7438 
 
 Surface and Volume Properties
  Accessible surface: 668.613  Positive charged surface: 441.187  Negative charged surface: 227.426  Volume: 389.5
  Hydrophobic surface: 509.209  Hydrophilic surface: 159.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.