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ENAMINE-ZINC05272640

 MMsINC code: MMs01607037
Type: Tautomer
Formula: C23H31N5O3
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(C)C)CCC(=O)Nc1ccc(cc1)C)CCCC
InChI:   InChI=1/C23H31N5O3/c1-5-6-13-27-21-20(22(30)26-23(27)31)28(14-15(2)3)18(25-21)11-12-19(29)24-17-9-7-16(4)8-10-17/h7-10,15H,5-6,11-14H2,1-4H3,(H,24,29)(H,26,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.4766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.533 g/mol  logS: -4.78839  SlogP: 4.15509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372137  Sterimol/B1: 2.4425  Sterimol/B2: 2.90398  Sterimol/B3: 3.6228
  Sterimol/B4: 12.6185  Sterimol/L: 19.3667 
 
 Surface and Volume Properties
  Accessible surface: 749.479  Positive charged surface: 515.592  Negative charged surface: 233.887  Volume: 418.625
  Hydrophobic surface: 536.477  Hydrophilic surface: 213.002
 
 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: 1
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Parent related molecule:


MMs01607036
ENAMINE-ZINC05272640