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CHEMDIV-ZINC06919967

 MMsINC code: MMs01063007
Type: Neutral
Formula: C21H34N4O2
SMILES:   O=C1Nc2cc(ccc2NC1C(CC)C)C(=O)NCC(CN(CC)CC)C
InChI:   InChI=1/C21H34N4O2/c1-6-15(5)19-21(27)24-18-11-16(9-10-17(18)23-19)20(26)22-12-14(4)13-25(7-2)8-3/h9-11,14-15,19,23H,6-8,12-13H2,1-5H3,(H,22,26)(H,24,27)/t14-,15+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.529 g/mol  logS: -3.88022  SlogP: 3.173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470784  Sterimol/B1: 2.16562  Sterimol/B2: 3.06258  Sterimol/B3: 5.39716
  Sterimol/B4: 6.27434  Sterimol/L: 20.3808 
 
 Surface and Volume Properties
  Accessible surface: 685.087  Positive charged surface: 487.627  Negative charged surface: 197.46  Volume: 386.75
  Hydrophobic surface: 464.207  Hydrophilic surface: 220.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01063008
CHEMDIV-ZINC06919967