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IBS-ZINC05477560

 MMsINC code: MMs01950956
Type: Ionized
Formula: C22H30N5O4+
SMILES:   O1CC[NH+](CC1)CCCn1c2nc3c(nc2c(C(OC(COC)C)=O)c1N)cccc3
InChI:   InChI=1/C22H29N5O4/c1-15(14-29-2)31-22(28)18-19-21(25-17-7-4-3-6-16(17)24-19)27(20(18)23)9-5-8-26-10-12-30-13-11-26/h3-4,6-7,15H,5,8-14,23H2,1-2H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.513 g/mol  logS: -3.79688  SlogP: 0.93  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547014  Sterimol/B1: 2.18715  Sterimol/B2: 2.70305  Sterimol/B3: 5.26984
  Sterimol/B4: 11.0314  Sterimol/L: 19.8878 
 
 Surface and Volume Properties
  Accessible surface: 736.764  Positive charged surface: 580.651  Negative charged surface: 156.114  Volume: 415.25
  Hydrophobic surface: 577.603  Hydrophilic surface: 159.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01950955
IBS-ZINC05477560