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NCID-ZINC05824345

 MMsINC code: MMs02503459
Type: Ionized
Formula: C25H30N5O3+
SMILES:   O1c2c(cccc2)C(O)=C(C(C\C(=N/NC(N)=N)\CC[NH+]2CCCC2)c2ccccc2)
C1=O
InChI:   InChI=1/C25H29N5O3/c26-25(27)29-28-18(12-15-30-13-6-7-14-30)16-20(17-8-2-1-3-9-17)22-23(31)19-10-4-5-11-21(19)33-24(22)32/h1-5,8-11,20,31H,6-7,12-16H2,(H4,26,27,29)/p+1/b28-18-/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.547 g/mol  logS: -5.2069  SlogP: 1.95647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856587  Sterimol/B1: 3.05976  Sterimol/B2: 4.30713  Sterimol/B3: 4.46739
  Sterimol/B4: 10.6908  Sterimol/L: 19.3456 
 
 Surface and Volume Properties
  Accessible surface: 737.777  Positive charged surface: 510.657  Negative charged surface: 227.12  Volume: 442.75
  Hydrophobic surface: 531.972  Hydrophilic surface: 205.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02503458
NCID-ZINC05824345