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CHEMDIV-ZINC02466669

 MMsINC code: MMs00878447
Type: Ionized
Formula: C27H34N3O2+
SMILES:   O=C1N2C(c3c(CC2)cccc3)C(c2c1cccc2)C(=O)NCCC[NH+]1CCC(CC1)C
InChI:   InChI=1/C27H33N3O2/c1-19-11-16-29(17-12-19)15-6-14-28-26(31)24-22-9-4-5-10-23(22)27(32)30-18-13-20-7-2-3-8-21(20)25(24)30/h2-5,7-10,19,24-25H,6,11-18H2,1H3,(H,28,31)/p+1/t24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.588 g/mol  logS: -4.95243  SlogP: 2.43997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107153  Sterimol/B1: 4.54972  Sterimol/B2: 4.62862  Sterimol/B3: 6.44742
  Sterimol/B4: 7.84956  Sterimol/L: 17.46 
 
 Surface and Volume Properties
  Accessible surface: 730.792  Positive charged surface: 526.964  Negative charged surface: 203.828  Volume: 447.875
  Hydrophobic surface: 633.167  Hydrophilic surface: 97.625
 
 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:


MMs00878446
CHEMDIV-ZINC02466669