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NCID-ZINC05062997

 MMsINC code: MMs02434777
Type: Neutral
Formula: C24H35N3O
SMILES:   O=C(N(CCCC)CCCC)C1CC2C(N(C1)C)Cc1c3c2cccc3[nH]c1
InChI:   InChI=1/C24H35N3O/c1-4-6-11-27(12-7-5-2)24(28)18-13-20-19-9-8-10-21-23(19)17(15-25-21)14-22(20)26(3)16-18/h8-10,15,18,20,22,25H,4-7,11-14,16H2,1-3H3/t18-,20+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.564 g/mol  logS: -3.9282  SlogP: 4.55667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120006  Sterimol/B1: 2.10568  Sterimol/B2: 3.3925  Sterimol/B3: 4.56894
  Sterimol/B4: 10.9588  Sterimol/L: 15.7002 
 
 Surface and Volume Properties
  Accessible surface: 673.803  Positive charged surface: 493.544  Negative charged surface: 174.862  Volume: 401.25
  Hydrophobic surface: 560.94  Hydrophilic surface: 112.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02434778
NCID-ZINC05062997