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ASINEX-ZINC04925775

 MMsINC code: MMs00404635
Type: Ionized
Formula: C22H30N7O+
SMILES:   O(CCn1nnnc1C([NH+]1CCN(CC1)c1cccc(C)c1C)c1ncccc1)C
InChI:   InChI=1/C22H29N7O/c1-17-7-6-9-20(18(17)2)27-11-13-28(14-12-27)21(19-8-4-5-10-23-19)22-24-25-26-29(22)15-16-30-3/h4-10,21H,11-16H2,1-3H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.53 g/mol  logS: -2.21865  SlogP: 1.18774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121922  Sterimol/B1: 2.11297  Sterimol/B2: 4.89903  Sterimol/B3: 5.88762
  Sterimol/B4: 6.7318  Sterimol/L: 18.9233 
 
 Surface and Volume Properties
  Accessible surface: 701.012  Positive charged surface: 491.605  Negative charged surface: 176.285  Volume: 414.125
  Hydrophobic surface: 632.48  Hydrophilic surface: 68.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs00404634
ASINEX-ZINC04925775