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CHEMDIV-ZINC06782834

 MMsINC code: MMs01022668
Type: Ionized
Formula: C26H34N3O2+
SMILES:   O1CC[NH+](CC1)CCNC(=O)CCCc1c2c(n(c1)Cc1ccc(cc1)C)cccc2
InChI:   InChI=1/C26H33N3O2/c1-21-9-11-22(12-10-21)19-29-20-23(24-6-2-3-7-25(24)29)5-4-8-26(30)27-13-14-28-15-17-31-18-16-28/h2-3,6-7,9-12,20H,4-5,8,13-19H2,1H3,(H,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.577 g/mol  logS: -4.26688  SlogP: 2.61839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336937  Sterimol/B1: 2.89123  Sterimol/B2: 3.42877  Sterimol/B3: 4.41668
  Sterimol/B4: 6.96577  Sterimol/L: 24.1427 
 
 Surface and Volume Properties
  Accessible surface: 790.939  Positive charged surface: 583.063  Negative charged surface: 202.771  Volume: 445.25
  Hydrophobic surface: 687.181  Hydrophilic surface: 103.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01022667
CHEMDIV-ZINC06782834