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CHEMDIV-ZINC06738648

 MMsINC code: MMs01006952
Type: Ionized
Formula: C25H32N3O3+
SMILES:   O(C)c1ccc(N2C=C(c3c(cccc3)C2=O)C(=O)NCC[NH+](CCC)CCC)cc1
InChI:   InChI=1/C25H31N3O3/c1-4-15-27(16-5-2)17-14-26-24(29)23-18-28(19-10-12-20(31-3)13-11-19)25(30)22-9-7-6-8-21(22)23/h6-13,18H,4-5,14-17H2,1-3H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.549 g/mol  logS: -4.80785  SlogP: 2.5176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609103  Sterimol/B1: 2.47463  Sterimol/B2: 2.56095  Sterimol/B3: 6.47049
  Sterimol/B4: 11.786  Sterimol/L: 19.972 
 
 Surface and Volume Properties
  Accessible surface: 782.612  Positive charged surface: 539.924  Negative charged surface: 242.688  Volume: 437.75
  Hydrophobic surface: 650.394  Hydrophilic surface: 132.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01006951
CHEMDIV-ZINC06738648