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PUBCHEM-ZINC06080669

 MMsINC code: MMs03533193
Type: Neutral
Formula: C19H25N5O4
SMILES:   O(CC)c1ccccc1N1C(O)=C(\C=N\CCN2CCNCC2)C(=O)NC1=O
InChI:   InChI=1/C19H25N5O4/c1-2-28-16-6-4-3-5-15(16)24-18(26)14(17(25)22-19(24)27)13-21-9-12-23-10-7-20-8-11-23/h3-6,13,20,26H,2,7-12H2,1H3,(H,22,25,27)/b21-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.44 g/mol  logS: -2.42238  SlogP: 0.8871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641803  Sterimol/B1: 2.4398  Sterimol/B2: 4.18399  Sterimol/B3: 4.361
  Sterimol/B4: 8.2991  Sterimol/L: 19.1315 
 
 Surface and Volume Properties
  Accessible surface: 682.218  Positive charged surface: 516.117  Negative charged surface: 166.101  Volume: 362.5
  Hydrophobic surface: 471.27  Hydrophilic surface: 210.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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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Ions/Tautomers related molecules


MMs03533194
PUBCHEM-ZINC06080669