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CHEMDIV-ZINC04911283

 MMsINC code: MMs00964756
Type: Ionized
Formula: C25H31N4O2+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)c1cc(nc2c1cccc2)Nc1cc(cc(c1)C)C
InChI:   InChI=1/C25H30N4O2/c1-18-14-19(2)16-20(15-18)27-24-17-22(21-6-3-4-7-23(21)28-24)25(30)26-8-5-9-29-10-12-31-13-11-29/h3-4,6-7,14-17H,5,8-13H2,1-2H3,(H,26,30)(H,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -5.36572  SlogP: 2.63024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456584  Sterimol/B1: 2.21276  Sterimol/B2: 5.70154  Sterimol/B3: 6.43065
  Sterimol/B4: 7.81691  Sterimol/L: 19.4892 
 
 Surface and Volume Properties
  Accessible surface: 770.188  Positive charged surface: 546.904  Negative charged surface: 218.876  Volume: 427.375
  Hydrophobic surface: 657.665  Hydrophilic surface: 112.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00964755
CHEMDIV-ZINC04911283