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PUBCHEM-ZINC06022697

 MMsINC code: MMs03497997
Type: Neutral
Formula: C19H25N5O5
SMILES:   O=C1NC(CN1)C(=O)NC(C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C)CO
InChI:   InChI=1/C19H25N5O5/c1-12(26)13-2-4-14(5-3-13)23-6-8-24(9-7-23)18(28)16(11-25)21-17(27)15-10-20-19(29)22-15/h2-5,15-16,25H,6-11H2,1H3,(H,21,27)(H2,20,22,29)/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.439 g/mol  logS: -1.97264  SlogP: -1.3037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498661  Sterimol/B1: 2.91805  Sterimol/B2: 3.46455  Sterimol/B3: 3.7537
  Sterimol/B4: 7.64567  Sterimol/L: 19.8817 
 
 Surface and Volume Properties
  Accessible surface: 665.285  Positive charged surface: 460.905  Negative charged surface: 204.38  Volume: 365.375
  Hydrophobic surface: 393.413  Hydrophilic surface: 271.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.