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NCID-ZINC04973036

 MMsINC code: MMs02421921
Type: Ionized
Formula: C23H32N7O5+
SMILES:   O1C(CO)C(N(C(=O)C([NH3+])Cc2ccc(OC)cc2)C)C(O)C1n1c2ncnc(N(C)
C)c2nc1
InChI:   InChI=1/C23H31N7O5/c1-28(2)20-17-21(26-11-25-20)30(12-27-17)23-19(32)18(16(10-31)35-23)29(3)22(33)15(24)9-13-5-7-14(34-4)8-6-13/h5-8,11-12,15-16,18-19,23,31-32H,9-10,24H2,1-4H3/p+1/t15-,16+,18-,19-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.553 g/mol  logS: -2.98505  SlogP: -1.07283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729304  Sterimol/B1: 2.19571  Sterimol/B2: 4.34296  Sterimol/B3: 4.55664
  Sterimol/B4: 10.0641  Sterimol/L: 21.4614 
 
 Surface and Volume Properties
  Accessible surface: 782.241  Positive charged surface: 635.491  Negative charged surface: 146.751  Volume: 459
  Hydrophobic surface: 553.755  Hydrophilic surface: 228.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02421920
NCID-ZINC04973036