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CHEMDIV-ZINC06795643

 MMsINC code: MMs01025165
Type: Ionized
Formula: C21H28N5O3+
SMILES:   O1CC[NH+](CC1)CCNC(=O)C(N1N2C(=NC(=O)C=C2C)c2c1cccc2)CC
InChI:   InChI=1/C21H27N5O3/c1-3-17(21(28)22-8-9-24-10-12-29-13-11-24)26-18-7-5-4-6-16(18)20-23-19(27)14-15(2)25(20)26/h4-7,14,17H,3,8-13H2,1-2H3,(H,22,28)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -3.45243  SlogP: -0.2759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146724  Sterimol/B1: 2.52557  Sterimol/B2: 4.77865  Sterimol/B3: 7.21815
  Sterimol/B4: 7.8064  Sterimol/L: 16.8817 
 
 Surface and Volume Properties
  Accessible surface: 659.652  Positive charged surface: 462.224  Negative charged surface: 197.428  Volume: 390
  Hydrophobic surface: 507.158  Hydrophilic surface: 152.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01025164
CHEMDIV-ZINC06795643