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CHEMDIV-ZINC02468692

 MMsINC code: MMs00878922
Type: Ionized
Formula: C24H29N4O2+
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCC[NH+](C)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C24H28N4O2/c1-26(2)14-13-25-23(29)21-17-10-5-6-11-18(17)24(30)28(4)22(21)19-15-27(3)20-12-8-7-9-16(19)20/h5-12,15,21-22H,13-14H2,1-4H3,(H,25,29)/p+1/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -3.48133  SlogP: 1.8042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14504  Sterimol/B1: 4.99169  Sterimol/B2: 5.02203  Sterimol/B3: 5.67331
  Sterimol/B4: 7.17478  Sterimol/L: 17.1221 
 
 Surface and Volume Properties
  Accessible surface: 702.981  Positive charged surface: 509.861  Negative charged surface: 189.589  Volume: 415.75
  Hydrophobic surface: 587.109  Hydrophilic surface: 115.872
 
 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:


MMs00878921
CHEMDIV-ZINC02468692