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NIH-ZINC04039035

 MMsINC code: MMs02528217
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/h2-8,15,21,31H,9-14H2,1H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.503 g/mol  logS: -2.46659  SlogP: 0.67292  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.188965  Sterimol/B1: 2.40784  Sterimol/B2: 4.75781  Sterimol/B3: 6.04665
  Sterimol/B4: 9.86578  Sterimol/L: 16.8845 
 
 Surface and Volume Properties
  Accessible surface: 690.404  Positive charged surface: 471.668  Negative charged surface: 218.736  Volume: 421.5
  Hydrophobic surface: 515.567  Hydrophilic surface: 174.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Parent related molecule:


MMs02528211
NIH-ZINC04039035