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IFLAB-ZINC04330969

 MMsINC code: MMs02042595
Type: Ionized
Formula: C24H33N4O3+
SMILES:   O1CC[NH+](CC1)C(CNC(=O)C(=O)Nc1ccccc1CC)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H32N4O3/c1-4-18-7-5-6-8-21(18)26-24(30)23(29)25-17-22(28-13-15-31-16-14-28)19-9-11-20(12-10-19)27(2)3/h5-12,22H,4,13-17H2,1-3H3,(H,25,29)(H,26,30)/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -4.29552  SlogP: 1.12157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574455  Sterimol/B1: 2.50553  Sterimol/B2: 3.57117  Sterimol/B3: 4.88677
  Sterimol/B4: 7.18274  Sterimol/L: 21.1788 
 
 Surface and Volume Properties
  Accessible surface: 733.196  Positive charged surface: 557.367  Negative charged surface: 175.829  Volume: 435.375
  Hydrophobic surface: 629.215  Hydrophilic surface: 103.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02042594
IFLAB-ZINC04330969