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NCID-ZINC01703184

 MMsINC code: MMs02332324
Type: Neutral
Formula: C20H29N3O
SMILES:   O=C(N(CC)CC)C1CCC(NC1)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H29N3O/c1-3-23(4-2)20(24)16-10-12-17(21-14-16)11-9-15-13-22-19-8-6-5-7-18(15)19/h5-8,13,16-17,21-22H,3-4,9-12,14H2,1-2H3/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.472 g/mol  logS: -2.70838  SlogP: 3.33707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073198  Sterimol/B1: 2.42708  Sterimol/B2: 3.00358  Sterimol/B3: 3.882
  Sterimol/B4: 8.04863  Sterimol/L: 16.5723 
 
 Surface and Volume Properties
  Accessible surface: 604.912  Positive charged surface: 424.592  Negative charged surface: 176.11  Volume: 346.375
  Hydrophobic surface: 488.948  Hydrophilic surface: 115.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02332325
NCID-ZINC01703184