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MAYBRIDGE-ZINC04336893

 MMsINC code: MMs02169003
Type: Neutral
Formula: C14H24N6O3
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)C)NC(CC)CNCCO)C
InChI:   InChI=1/C14H24N6O3/c1-5-9(8-15-6-7-21)16-13-17-11-10(18(13)2)12(22)20(4)14(23)19(11)3/h9,15,21H,5-8H2,1-4H3,(H,16,17)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.47851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.385 g/mol  logS: -1.17991  SlogP: 0.1935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127867  Sterimol/B1: 2.35388  Sterimol/B2: 2.86628  Sterimol/B3: 5.28608
  Sterimol/B4: 8.076  Sterimol/L: 15.8177 
 
 Surface and Volume Properties
  Accessible surface: 586.634  Positive charged surface: 498.935  Negative charged surface: 87.6986  Volume: 307.625
  Hydrophobic surface: 414.281  Hydrophilic surface: 172.353
 
 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


MMs02169004
MAYBRIDGE-ZINC04336893