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PUBCHEM-ZINC03062386

 MMsINC code: MMs02988341
Type: Neutral
Formula: C19H25N5O4
SMILES:   O(CC(O)Cn1c2c(nc1NCC)N(C)C(=O)NC2=O)c1ccc(cc1)CC
InChI:   InChI=1/C19H25N5O4/c1-4-12-6-8-14(9-7-12)28-11-13(25)10-24-15-16(21-18(24)20-5-2)23(3)19(27)22-17(15)26/h6-9,13,25H,4-5,10-11H2,1-3H3,(H,20,21)(H,22,26,27)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.44 g/mol  logS: -4.15105  SlogP: 1.88317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393964  Sterimol/B1: 3.28829  Sterimol/B2: 4.30328  Sterimol/B3: 6.26471
  Sterimol/B4: 6.35309  Sterimol/L: 19.9395 
 
 Surface and Volume Properties
  Accessible surface: 685.178  Positive charged surface: 489.572  Negative charged surface: 195.606  Volume: 366.125
  Hydrophobic surface: 459.113  Hydrophilic surface: 226.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.