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CHEMDIV-ZINC02947837

 MMsINC code: MMs00896559
Type: Ionized
Formula: C21H30N5O2+
SMILES:   O=C1N=C2N(N(c3c2cccc3)C(C(=O)NCCC[NH+](CC)CC)C)C(=C1)C
InChI:   InChI=1/C21H29N5O2/c1-5-24(6-2)13-9-12-22-21(28)16(4)26-18-11-8-7-10-17(18)20-23-19(27)14-15(3)25(20)26/h7-8,10-11,14,16H,5-6,9,12-13H2,1-4H3,(H,22,28)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.504 g/mol  logS: -3.81537  SlogP: 0.7337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100623  Sterimol/B1: 3.61554  Sterimol/B2: 5.27807  Sterimol/B3: 5.65968
  Sterimol/B4: 6.02194  Sterimol/L: 18.4631 
 
 Surface and Volume Properties
  Accessible surface: 691.442  Positive charged surface: 462.202  Negative charged surface: 229.241  Volume: 394.25
  Hydrophobic surface: 508.308  Hydrophilic surface: 183.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00896558
CHEMDIV-ZINC02947837