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CHEMDIV-ZINC04909771

 MMsINC code: MMs00964098
Type: Ionized
Formula: C25H29N4O2+
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)N1CC[NH+](CC1)CC)c1c2c([nH]c1)ccc
c2
InChI:   InChI=1/C25H28N4O2/c1-3-28-12-14-29(15-13-28)25(31)22-18-9-4-5-10-19(18)24(30)27(2)23(22)20-16-26-21-11-7-6-8-17(20)21/h4-11,16,22-23,26H,3,12-15H2,1-2H3/p+1/t22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.533 g/mol  logS: -3.95738  SlogP: 1.9209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200193  Sterimol/B1: 3.64472  Sterimol/B2: 4.1518  Sterimol/B3: 5.16018
  Sterimol/B4: 8.82732  Sterimol/L: 15.9151 
 
 Surface and Volume Properties
  Accessible surface: 665.472  Positive charged surface: 463.468  Negative charged surface: 201.443  Volume: 420.25
  Hydrophobic surface: 547.786  Hydrophilic surface: 117.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00964097
CHEMDIV-ZINC04909771