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NIH-ZINC04039035

 MMsINC code: MMs02528216
Type: Ionized
Formula: C24H26N5O4+
SMILES:   O1CC[NH+](CC1)CCN1C(C(C(=O)c2n3c(nc2C)C=CC=C3)C(=O)C1=O)c1cc
cnc1
InChI:   InChI=1/C24H25N5O4/c1-16-20(28-8-3-2-6-18(28)26-16)22(30)19-21(17-5-4-7-25-15-17)29(24(32)23(19)31)10-9-27-11-13-33-14-12-27/h2-8,15,19,21H,9-14H2,1H3/p+1/t19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.503 g/mol  logS: -2.36493  SlogP: 0.04612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902523  Sterimol/B1: 2.2022  Sterimol/B2: 3.20193  Sterimol/B3: 4.93704
  Sterimol/B4: 9.13168  Sterimol/L: 17.886 
 
 Surface and Volume Properties
  Accessible surface: 658.718  Positive charged surface: 462.401  Negative charged surface: 196.316  Volume: 421.375
  Hydrophobic surface: 516.195  Hydrophilic surface: 142.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02528211
NIH-ZINC04039035