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ENAMINE-ZINC02291215

 MMsINC code: MMs01249446
Type: Neutral
Formula: C22H29N6O3+
SMILES:   O1CCCC1CNC(=O)c1c2nc3c(nc2n(CC[NH+]2CCOCC2)c1N)cccc3
InChI:   InChI=1/C22H28N6O3/c23-20-18(22(29)24-14-15-4-3-11-31-15)19-21(26-17-6-2-1-5-16(17)25-19)28(20)8-7-27-9-12-30-13-10-27/h1-2,5-6,15H,3-4,7-14,23H2,(H,24,29)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.513 g/mol  logS: -3.58468  SlogP: 0.257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768906  Sterimol/B1: 2.48884  Sterimol/B2: 3.22652  Sterimol/B3: 4.83594
  Sterimol/B4: 11.955  Sterimol/L: 18.3076 
 
 Surface and Volume Properties
  Accessible surface: 726.647  Positive charged surface: 555.85  Negative charged surface: 170.797  Volume: 406.75
  Hydrophobic surface: 563.215  Hydrophilic surface: 163.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules


MMs01249447
ENAMINE-ZINC02291215