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NIH-ZINC04388839

 MMsINC code: MMs02535162
Type: Ionized
Formula: C24H35N8O2+
SMILES:   O(C)c1cc(ccc1OC)CCn1nnnc1C([NH+]1CCN(CC1)c1ncccn1)CC(C)C
InChI:   InChI=1/C24H34N8O2/c1-18(2)16-20(30-12-14-31(15-13-30)24-25-9-5-10-26-24)23-27-28-29-32(23)11-8-19-6-7-21(33-3)22(17-19)34-4/h5-7,9-10,17-18,20H,8,11-16H2,1-4H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.598 g/mol  logS: -3.77309  SlogP: 1.57717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159676  Sterimol/B1: 3.6754  Sterimol/B2: 4.26916  Sterimol/B3: 7.25118
  Sterimol/B4: 9.1266  Sterimol/L: 18.3166 
 
 Surface and Volume Properties
  Accessible surface: 791.279  Positive charged surface: 603.475  Negative charged surface: 155.015  Volume: 467
  Hydrophobic surface: 662.776  Hydrophilic surface: 128.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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: 0
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Parent related molecule:


MMs02535161
NIH-ZINC04388839