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IBS-ZINC05343982

 MMsINC code: MMs01940900
Type: Ionized
Formula: C25H32N3O2+
SMILES:   O=C/1N(c2cccc(C)c2C)C(=O)c2c(cccc2)\C\1=C/NCCC[NH+](CC)CC
InChI:   InChI=1/C25H31N3O2/c1-5-27(6-2)16-10-15-26-17-22-20-12-7-8-13-21(20)24(29)28(25(22)30)23-14-9-11-18(3)19(23)4/h7-9,11-14,17,26H,5-6,10,15-16H2,1-4H3/p+1/b22-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.55 g/mol  logS: -5.17177  SlogP: 2.73574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655102  Sterimol/B1: 2.26744  Sterimol/B2: 2.28908  Sterimol/B3: 6.31173
  Sterimol/B4: 9.49749  Sterimol/L: 19.7657 
 
 Surface and Volume Properties
  Accessible surface: 749.565  Positive charged surface: 496.366  Negative charged surface: 253.199  Volume: 428.5
  Hydrophobic surface: 632.625  Hydrophilic surface: 116.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Parent related molecule:


MMs01940897
IBS-ZINC05343982