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CHEMDIV-ZINC02960392

 MMsINC code: MMs00898648
Type: Ionized
Formula: C28H30N5O+
SMILES:   O=C(N1CCc2c1cccc2)C1CC[NH+](CC1)Cc1cnn(c1-n1cccc1)-c1ccccc1
InChI:   InChI=1/C28H29N5O/c34-28(32-19-14-22-8-4-5-11-26(22)32)23-12-17-30(18-13-23)21-24-20-29-33(25-9-2-1-3-10-25)27(24)31-15-6-7-16-31/h1-11,15-16,20,23H,12-14,17-19,21H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.582 g/mol  logS: -4.24137  SlogP: 3.31357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117701  Sterimol/B1: 3.46133  Sterimol/B2: 3.48698  Sterimol/B3: 6.68367
  Sterimol/B4: 6.82176  Sterimol/L: 20.5343 
 
 Surface and Volume Properties
  Accessible surface: 745.211  Positive charged surface: 482.194  Negative charged surface: 263.016  Volume: 460
  Hydrophobic surface: 675.371  Hydrophilic surface: 69.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Parent related molecule:


MMs00898647
CHEMDIV-ZINC02960392