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IFLAB-ZINC04939621

 MMsINC code: MMs02067189
Type: Ionized
Formula: C21H28N3O4+
SMILES:   O1CC[NH+](CC1)CCC[NH2+]C(CC(=O)Nc1c2c(ccc1)cccc2)C(=O)[O-]
InChI:   InChI=1/C21H27N3O4/c25-20(23-18-8-3-6-16-5-1-2-7-17(16)18)15-19(21(26)27)22-9-4-10-24-11-13-28-14-12-24/h1-3,5-8,19,22H,4,9-15H2,(H,23,25)(H,26,27)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -3.71236  SlogP: -1.8445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189365  Sterimol/B1: 3.23164  Sterimol/B2: 3.2787  Sterimol/B3: 5.04948
  Sterimol/B4: 6.93789  Sterimol/L: 21.5265 
 
 Surface and Volume Properties
  Accessible surface: 693.696  Positive charged surface: 469.376  Negative charged surface: 213.55  Volume: 381.875
  Hydrophobic surface: 540.328  Hydrophilic surface: 153.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 2
  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:


MMs02067188
IFLAB-ZINC04939621