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ENAMINE-ZINC03495675

 MMsINC code: MMs01473771
Type: Ionized
Formula: C19H24N5O2+
SMILES:   O=C(C)c1cc(NC(=O)C([NH+]2CCN(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)/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.434 g/mol  logS: -3.47514  SlogP: 0.4113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432959  Sterimol/B1: 2.30418  Sterimol/B2: 2.78863  Sterimol/B3: 4.74183
  Sterimol/B4: 7.54881  Sterimol/L: 19.7725 
 
 Surface and Volume Properties
  Accessible surface: 640.582  Positive charged surface: 461.849  Negative charged surface: 178.733  Volume: 351.875
  Hydrophobic surface: 500.931  Hydrophilic surface: 139.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01473770
ENAMINE-ZINC03495675