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CHEMDIV-ZINC06807049

 MMsINC code: MMs01034521
Type: Ionized
Formula: C24H32N5O+
SMILES:   O=C(NCCC[NH+]1C(CCCC1C)C)c1cnn(c1-n1cccc1)-c1ccccc1
InChI:   InChI=1/C24H31N5O/c1-19-10-8-11-20(2)28(19)17-9-14-25-23(30)22-18-26-29(21-12-4-3-5-13-21)24(22)27-15-6-7-16-27/h3-7,12-13,15-16,18-20H,8-11,14,17H2,1-2H3,(H,25,30)/p+1/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.554 g/mol  logS: -3.64111  SlogP: 2.6287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685813  Sterimol/B1: 2.35817  Sterimol/B2: 3.55464  Sterimol/B3: 6.49099
  Sterimol/B4: 6.61694  Sterimol/L: 20.7346 
 
 Surface and Volume Properties
  Accessible surface: 725.231  Positive charged surface: 491.955  Negative charged surface: 233.277  Volume: 425.125
  Hydrophobic surface: 615.058  Hydrophilic surface: 110.173
 
 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:


MMs01034520
CHEMDIV-ZINC06807049