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IBS-ZINC05343002

 MMsINC code: MMs01940420
Type: Ionized
Formula: C25H30N3O2+
SMILES:   O=C/1N(C(=O)c2c(cccc2)\C\1=C/NCC1[NH+](CCC1)CC)c1cc(C)c(cc1)
C
InChI:   InChI=1/C25H29N3O2/c1-4-27-13-7-8-20(27)15-26-16-23-21-9-5-6-10-22(21)24(29)28(25(23)30)19-12-11-17(2)18(3)14-19/h5-6,9-12,14,16,20,26H,4,7-8,13,15H2,1-3H3/p+1/b23-16+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.534 g/mol  logS: -5.50862  SlogP: 2.48814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887232  Sterimol/B1: 2.37309  Sterimol/B2: 3.18808  Sterimol/B3: 6.30122
  Sterimol/B4: 9.27633  Sterimol/L: 17.3455 
 
 Surface and Volume Properties
  Accessible surface: 686.8  Positive charged surface: 449.891  Negative charged surface: 236.909  Volume: 417.125
  Hydrophobic surface: 597.285  Hydrophilic surface: 89.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01940418
IBS-ZINC05343002