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ENAMINE-ZINC03495673

 MMsINC code: MMs01473767
Type: Neutral
Formula: C19H23N5O2
SMILES:   O=C(C)c1cc(NC(=O)C(N2CCN(CC2)c2ncccn2)C)ccc1
InChI:   InChI=1/C19H23N5O2/c1-14(18(26)22-17-6-3-5-16(13-17)15(2)25)23-9-11-24(12-10-23)19-20-7-4-8-21-19/h3-8,13-14H,9-12H2,1-2H3,(H,22,26)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.426 g/mol  logS: -3.49953  SlogP: 1.8284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429031  Sterimol/B1: 2.09364  Sterimol/B2: 2.1171  Sterimol/B3: 4.9898
  Sterimol/B4: 8.32778  Sterimol/L: 17.6422 
 
 Surface and Volume Properties
  Accessible surface: 622.94  Positive charged surface: 444.098  Negative charged surface: 178.842  Volume: 342.5
  Hydrophobic surface: 494.711  Hydrophilic surface: 128.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01473768
ENAMINE-ZINC03495673