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CHEMDIV-ZINC04686172

 MMsINC code: MMs00941954
Type: Neutral
Formula: C23H34N4O2
SMILES:   o1c2c(nc1N1CC(CCC1)C(=O)NCCCN1CCCCC1CC)cccc2
InChI:   InChI=1/C23H34N4O2/c1-2-19-10-5-6-14-26(19)16-8-13-24-22(28)18-9-7-15-27(17-18)23-25-20-11-3-4-12-21(20)29-23/h3-4,11-12,18-19H,2,5-10,13-17H2,1H3,(H,24,28)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.551 g/mol  logS: -4.40826  SlogP: 3.815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688768  Sterimol/B1: 2.56509  Sterimol/B2: 6.50822  Sterimol/B3: 6.54436
  Sterimol/B4: 7.46951  Sterimol/L: 18.6786 
 
 Surface and Volume Properties
  Accessible surface: 736.934  Positive charged surface: 553.752  Negative charged surface: 183.182  Volume: 408.875
  Hydrophobic surface: 629.516  Hydrophilic surface: 107.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00941955
CHEMDIV-ZINC04686172