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ENAMINE-ZINC04829770

 MMsINC code: MMs01554742
Type: Neutral
Formula: C22H23N5O3
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)c1cc(n(c1C)-c1ccc(cc1)C)C)C
InChI:   InChI=1/C22H23N5O3/c1-13-6-8-16(9-7-13)27-14(2)10-17(15(27)3)18(28)11-26-12-23-20-19(26)21(29)25(5)22(30)24(20)4/h6-10,12H,11H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.458 g/mol  logS: -4.04937  SlogP: 3.39016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909252  Sterimol/B1: 3.01306  Sterimol/B2: 3.68726  Sterimol/B3: 5.91468
  Sterimol/B4: 6.18385  Sterimol/L: 19.7148 
 
 Surface and Volume Properties
  Accessible surface: 685.797  Positive charged surface: 473.819  Negative charged surface: 211.978  Volume: 383.5
  Hydrophobic surface: 573.048  Hydrophilic surface: 112.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs01554743
ENAMINE-ZINC04829770