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PUBCHEM-ZINC04212291

 MMsINC code: MMs03101495
Type: Neutral
Formula: C18H23N5O3
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)CCNC(C(O)c1ccccc1)C)C
InChI:   InChI=1/C18H23N5O3/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2/h4-8,11-12,15,19,24H,9-10H2,1-3H3/t12-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.414 g/mol  logS: -2.34784  SlogP: 1.5985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697502  Sterimol/B1: 2.04737  Sterimol/B2: 2.67732  Sterimol/B3: 4.82218
  Sterimol/B4: 7.72494  Sterimol/L: 15.9389 
 
 Surface and Volume Properties
  Accessible surface: 614.821  Positive charged surface: 447.281  Negative charged surface: 167.54  Volume: 339.625
  Hydrophobic surface: 469.518  Hydrophilic surface: 145.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03101496
PUBCHEM-ZINC04212291