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PUBCHEM-ZINC06187633

 MMsINC code: MMs03588816
Type: Ionized
Formula: C24H31N4O3+
SMILES:   O(C)c1cc(ccc1)C(=O)N(C(C)c1nc(O)c2c(n1)cccc2)CCCCCC[NH3+]
InChI:   InChI=1/C24H30N4O3/c1-17(22-26-21-13-6-5-12-20(21)23(29)27-22)28(15-8-4-3-7-14-25)24(30)18-10-9-11-19(16-18)31-2/h5-6,9-13,16-17H,3-4,7-8,14-15,25H2,1-2H3,(H,26,27,29)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -4.57523  SlogP: 3.4452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647431  Sterimol/B1: 2.37417  Sterimol/B2: 5.42655  Sterimol/B3: 5.67353
  Sterimol/B4: 5.69732  Sterimol/L: 20.0102 
 
 Surface and Volume Properties
  Accessible surface: 705.934  Positive charged surface: 534.412  Negative charged surface: 169.158  Volume: 431.125
  Hydrophobic surface: 511.066  Hydrophilic surface: 194.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs03588815
PUBCHEM-ZINC06187633