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IBS-ZINC02316255

 MMsINC code: MMs01830696
Type: Ionized
Formula: C21H30N3O+
SMILES:   O=C(N1CCc2[nH]c3c(cc(cc3)C)c2C1)C[NH+]1CC(CC(C1)C)C
InChI:   InChI=1/C21H29N3O/c1-14-4-5-19-17(9-14)18-12-24(7-6-20(18)22-19)21(25)13-23-10-15(2)8-16(3)11-23/h4-5,9,15-16,22H,6-8,10-13H2,1-3H3/p+1/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.491 g/mol  logS: -3.55682  SlogP: 2.18819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999284  Sterimol/B1: 2.38802  Sterimol/B2: 3.28685  Sterimol/B3: 5.60753
  Sterimol/B4: 7.94776  Sterimol/L: 17.1468 
 
 Surface and Volume Properties
  Accessible surface: 643.628  Positive charged surface: 476.895  Negative charged surface: 160.905  Volume: 360.75
  Hydrophobic surface: 535.363  Hydrophilic surface: 108.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01830695
IBS-ZINC02316255