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NCID-ZINC05824235

 MMsINC code: MMs02503346
Type: Ionized
Formula: C24H28N3O3+
SMILES:   O1c2c(cccc2)C(O)=C(C(C\C(=N/N)\CC[NH+]2CCCC2)c2ccccc2)C1=O
InChI:   InChI=1/C24H27N3O3/c25-26-18(12-15-27-13-6-7-14-27)16-20(17-8-2-1-3-9-17)22-23(28)19-10-4-5-11-21(19)30-24(22)29/h1-5,8-11,20,28H,6-7,12-16,25H2/p+1/b26-18+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -4.86036  SlogP: 2.4321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10141  Sterimol/B1: 2.46412  Sterimol/B2: 4.30112  Sterimol/B3: 4.40784
  Sterimol/B4: 8.51739  Sterimol/L: 19.1492 
 
 Surface and Volume Properties
  Accessible surface: 674.002  Positive charged surface: 473.961  Negative charged surface: 200.041  Volume: 406.25
  Hydrophobic surface: 509.307  Hydrophilic surface: 164.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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MMs02503345
NCID-ZINC05824235