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CHEMDIV-ZINC03047627

 MMsINC code: MMs00907866
Type: Ionized
Formula: C27H34N3O2+
SMILES:   O(C)c1ccc(cc1)-c1nc2c(cc(cc2)C(C)C)c(c1)C(=O)NCC1[NH+](CCC1)
CC
InChI:   InChI=1/C27H33N3O2/c1-5-30-14-6-7-21(30)17-28-27(31)24-16-26(19-8-11-22(32-4)12-9-19)29-25-13-10-20(18(2)3)15-23(24)25/h8-13,15-16,18,21H,5-7,14,17H2,1-4H3,(H,28,31)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.588 g/mol  logS: -6.82256  SlogP: 3.8308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789174  Sterimol/B1: 2.38907  Sterimol/B2: 6.07255  Sterimol/B3: 9.08049
  Sterimol/B4: 9.4416  Sterimol/L: 16.7286 
 
 Surface and Volume Properties
  Accessible surface: 793.332  Positive charged surface: 569.857  Negative charged surface: 213.305  Volume: 455.875
  Hydrophobic surface: 656.665  Hydrophilic surface: 136.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00907865
CHEMDIV-ZINC03047627