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CHEMDIV-ZINC06795171

 MMsINC code: MMs01025027
Type: Ionized
Formula: C22H30N5O3+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)C(N1N2C(=NC(=O)C=C2C)c2c1cccc2)CC
InChI:   InChI=1/C22H29N5O3/c1-3-18(22(29)23-9-6-10-25-11-13-30-14-12-25)27-19-8-5-4-7-17(19)21-24-20(28)15-16(2)26(21)27/h4-5,7-8,15,18H,3,6,9-14H2,1-2H3,(H,23,29)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.514 g/mol  logS: -3.6542  SlogP: 0.1142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794983  Sterimol/B1: 2.45883  Sterimol/B2: 5.90716  Sterimol/B3: 5.93308
  Sterimol/B4: 6.87862  Sterimol/L: 19.0039 
 
 Surface and Volume Properties
  Accessible surface: 704.938  Positive charged surface: 497.749  Negative charged surface: 207.189  Volume: 407.625
  Hydrophobic surface: 546.412  Hydrophilic surface: 158.526
 
 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:


MMs01025026
CHEMDIV-ZINC06795171