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ENAMINE-ZINC04938741

 MMsINC code: MMs01567779
Type: Tautomer
Formula: C18H21N5O3
SMILES:   O=C1N(CC(=O)Nc2ccc(cc2)C(C)C)C(=O)N(c2ncn(c12)C)C
InChI:   InChI=1/C18H21N5O3/c1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-17(25)15-16(19-10-21(15)3)22(4)18(23)26/h5-8,10-11H,9H2,1-4H3,(H,20,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.398 g/mol  logS: -4.18912  SlogP: 2.5534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857041  Sterimol/B1: 3.23418  Sterimol/B2: 4.4645  Sterimol/B3: 4.50832
  Sterimol/B4: 5.78606  Sterimol/L: 17.6755 
 
 Surface and Volume Properties
  Accessible surface: 626.613  Positive charged surface: 459.96  Negative charged surface: 166.653  Volume: 335.125
  Hydrophobic surface: 458.534  Hydrophilic surface: 168.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01567778
ENAMINE-ZINC04938741