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NCID-ZINC01618320

 MMsINC code: MMs02267185
Type: Ionized
Formula: C28H36N3O3+
SMILES:   O(C)c1cc(N(C)C)ccc1C1(CC2CCC[NH+](C2)CCc2c1[nH]c1c2cccc1)C(O
C)=O
InChI:   InChI=1/C28H35N3O3/c1-30(2)20-11-12-23(25(16-20)33-3)28(27(32)34-4)17-19-8-7-14-31(18-19)15-13-22-21-9-5-6-10-24(21)29-26(22)28/h5-6,9-12,16,19,29H,7-8,13-15,17-18H2,1-4H3/p+1/t19-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.614 g/mol  logS: -4.65356  SlogP: 2.94267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.372559  Sterimol/B1: 4.64615  Sterimol/B2: 5.16688  Sterimol/B3: 6.64595
  Sterimol/B4: 7.08064  Sterimol/L: 15.5927 
 
 Surface and Volume Properties
  Accessible surface: 722.2  Positive charged surface: 590.754  Negative charged surface: 130.765  Volume: 471.125
  Hydrophobic surface: 684.228  Hydrophilic surface: 37.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02267184
NCID-ZINC01618320