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IFLAB-ZINC04062826

 MMsINC code: MMs02011438
Type: Ionized
Formula: C23H32N5O2+
SMILES:   O=C(NCc1ccc(cc1)C)C(=O)NCC(N1CC[NH+](CC1)CC)c1cccnc1
InChI:   InChI=1/C23H31N5O2/c1-3-27-11-13-28(14-12-27)21(20-5-4-10-24-16-20)17-26-23(30)22(29)25-15-19-8-6-18(2)7-9-19/h4-10,16,21H,3,11-15,17H2,1-2H3,(H,25,29)(H,26,30)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.542 g/mol  logS: -2.9347  SlogP: 0.44602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058981  Sterimol/B1: 2.01262  Sterimol/B2: 3.7638  Sterimol/B3: 4.28508
  Sterimol/B4: 11.3092  Sterimol/L: 20.4076 
 
 Surface and Volume Properties
  Accessible surface: 742.351  Positive charged surface: 551.604  Negative charged surface: 190.747  Volume: 424.125
  Hydrophobic surface: 588.323  Hydrophilic surface: 154.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs02011437
IFLAB-ZINC04062826