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CHEMDIV-ZINC06738032

 MMsINC code: MMs01006318
Type: Ionized
Formula: C23H27N4O3+
SMILES:   O1CCN(CC1)c1cc(NCCC[NH+](C)C)c2c3c1noc3-c1c(cccc1)C2=O
InChI:   InChI=1/C23H26N4O3/c1-26(2)9-5-8-24-17-14-18(27-10-12-29-13-11-27)21-20-19(17)22(28)15-6-3-4-7-16(15)23(20)30-25-21/h3-4,6-7,14,24H,5,8-13H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=133.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.494 g/mol  logS: -4.79102  SlogP: 1.8223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354613  Sterimol/B1: 2.65091  Sterimol/B2: 4.21047  Sterimol/B3: 6.22383
  Sterimol/B4: 9.4376  Sterimol/L: 16.6159 
 
 Surface and Volume Properties
  Accessible surface: 698.888  Positive charged surface: 548.164  Negative charged surface: 145.886  Volume: 397.875
  Hydrophobic surface: 549.856  Hydrophilic surface: 149.032
 
 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:


MMs01006317
CHEMDIV-ZINC06738032