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ENAMINE-ZINC03495675

 MMsINC code: MMs01473770
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.292 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: 0.0537418  Sterimol/B1: 2.14226  Sterimol/B2: 3.53582  Sterimol/B3: 3.92327
  Sterimol/B4: 8.77255  Sterimol/L: 17.8799 
 
 Surface and Volume Properties
  Accessible surface: 627.56  Positive charged surface: 450.033  Negative charged surface: 177.527  Volume: 342.125
  Hydrophobic surface: 502.464  Hydrophilic surface: 125.096
 
 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


MMs01473771
ENAMINE-ZINC03495675