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PUBCHEM-ZINC05139288

 MMsINC code: MMs03211275
Type: Ionized
Formula: C23H29N2O3+
SMILES:   Oc1c2c(C(=O)c3c(cccc3)C2=O)c(NC(CCC[NH+](CC)CC)C)cc1
InChI:   InChI=1/C23H28N2O3/c1-4-25(5-2)14-8-9-15(3)24-18-12-13-19(26)21-20(18)22(27)16-10-6-7-11-17(16)23(21)28/h6-7,10-13,15,24,26H,4-5,8-9,14H2,1-3H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.496 g/mol  logS: -4.57818  SlogP: 2.6729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1448  Sterimol/B1: 3.60657  Sterimol/B2: 4.28018  Sterimol/B3: 4.51433
  Sterimol/B4: 8.68035  Sterimol/L: 15.9954 
 
 Surface and Volume Properties
  Accessible surface: 647.16  Positive charged surface: 447.544  Negative charged surface: 199.616  Volume: 387.375
  Hydrophobic surface: 490.021  Hydrophilic surface: 157.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03211274
PUBCHEM-ZINC05139288