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NCID-ZINC06041259

 MMsINC code: MMs02519465
Type: Ionized
Formula: C23H29ClN9O+
SMILES:   Clc1nc2c(nc1NCc1ccccc1)nc(nc2N1CCCC1)N1CCN(CC1)C(=O)C[NH3+]
InChI:   InChI=1/C23H28ClN9O/c24-19-21(26-15-16-6-2-1-3-7-16)28-20-18(27-19)22(32-8-4-5-9-32)30-23(29-20)33-12-10-31(11-13-33)17(34)14-25/h1-3,6-7H,4-5,8-15,25H2,(H,26,28,29,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483 g/mol  logS: -4.94776  SlogP: 1.4424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587942  Sterimol/B1: 3.69641  Sterimol/B2: 3.96701  Sterimol/B3: 4.31594
  Sterimol/B4: 10.6658  Sterimol/L: 20.1291 
 
 Surface and Volume Properties
  Accessible surface: 799.97  Positive charged surface: 597.405  Negative charged surface: 202.565  Volume: 449.625
  Hydrophobic surface: 586.658  Hydrophilic surface: 213.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Parent related molecule:


MMs02519464
NCID-ZINC06041259