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IBS-ZINC03859045

 MMsINC code: MMs01871039
Type: Ionized
Formula: C24H28N3O2+
SMILES:   O=C/1N(c2ccccc2C)C(=O)c2c(cccc2)\C\1=C/NCC1[NH+](CCC1)CC
InChI:   InChI=1/C24H27N3O2/c1-3-26-14-8-10-18(26)15-25-16-21-19-11-5-6-12-20(19)23(28)27(24(21)29)22-13-7-4-9-17(22)2/h4-7,9,11-13,16,18,25H,3,8,10,14-15H2,1-2H3/p+1/b21-16+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.507 g/mol  logS: -4.72125  SlogP: 2.17972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177004  Sterimol/B1: 2.36566  Sterimol/B2: 2.6376  Sterimol/B3: 6.08715
  Sterimol/B4: 9.14289  Sterimol/L: 15.8235 
 
 Surface and Volume Properties
  Accessible surface: 637.234  Positive charged surface: 418.457  Negative charged surface: 218.777  Volume: 399.25
  Hydrophobic surface: 551.572  Hydrophilic surface: 85.662
 
 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:


MMs01871037
IBS-ZINC03859045