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NIH-ZINC04039073

 MMsINC code: MMs02528237
Type: Ionized
Formula: C24H26N5O4+
SMILES:   O1CC[NH+](CC1)CCN1C(\C(=C(/O)\c2n3c(nc2C)C=CC=C3)\C(=O)C1=O)
c1ccncc1
InChI:   InChI=1/C24H25N5O4/c1-16-20(28-9-3-2-4-18(28)26-16)22(30)19-21(17-5-7-25-8-6-17)29(24(32)23(19)31)11-10-27-12-14-33-15-13-27/h2-9,21,30H,10-15H2,1H3/p+1/b22-19-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.503 g/mol  logS: -2.46659  SlogP: 0.51632  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.180353  Sterimol/B1: 2.26549  Sterimol/B2: 2.63012  Sterimol/B3: 7.44505
  Sterimol/B4: 8.22205  Sterimol/L: 16.9586 
 
 Surface and Volume Properties
  Accessible surface: 677.191  Positive charged surface: 472.186  Negative charged surface: 205.004  Volume: 423.875
  Hydrophobic surface: 503.15  Hydrophilic surface: 174.041
 
 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:


MMs02528231
NIH-ZINC04039073