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NIH-ZINC02972485

 MMsINC code: MMs02525313
Type: Neutral
Formula: C23H26N4O3
SMILES:   o1cccc1C(=O)NCC(N1CCN(CC1)c1ccc(OC)cc1)c1cccnc1
InChI:   InChI=1/C23H26N4O3/c1-29-20-8-6-19(7-9-20)26-11-13-27(14-12-26)21(18-4-2-10-24-16-18)17-25-23(28)22-5-3-15-30-22/h2-10,15-16,21H,11-14,17H2,1H3,(H,25,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.486 g/mol  logS: -3.6112  SlogP: 3.072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112102  Sterimol/B1: 3.80152  Sterimol/B2: 4.44183  Sterimol/B3: 6.61045
  Sterimol/B4: 9.29525  Sterimol/L: 16.7892 
 
 Surface and Volume Properties
  Accessible surface: 697.207  Positive charged surface: 476.898  Negative charged surface: 220.309  Volume: 393.5
  Hydrophobic surface: 605.837  Hydrophilic surface: 91.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02525314
NIH-ZINC02972485