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ANALYTICONDISCOVERY-ZINC04270709

 MMsINC code: MMs00035072
Type: Neutral
Formula: C18H24N4O4
SMILES:   O(C(=O)C1N(CCN(C1)C(=O)C1CCNCC1)C(=O)c1cccnc1)C
InChI:   InChI=1/C18H24N4O4/c1-26-18(25)15-12-21(16(23)13-4-7-19-8-5-13)9-10-22(15)17(24)14-3-2-6-20-11-14/h2-3,6,11,13,15,19H,4-5,7-10,12H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.414 g/mol  logS: -0.86627  SlogP: -0.0928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794897  Sterimol/B1: 2.43734  Sterimol/B2: 2.88418  Sterimol/B3: 4.29623
  Sterimol/B4: 9.49102  Sterimol/L: 15.1731 
 
 Surface and Volume Properties
  Accessible surface: 597.702  Positive charged surface: 476.768  Negative charged surface: 120.934  Volume: 339.375
  Hydrophobic surface: 484.042  Hydrophilic surface: 113.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00035073
ANALYTICONDISCOVERY-ZINC04270709