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NCID-ZINC04994695

 MMsINC code: MMs02425750
Type: Ionized
Formula: C21H41N7O+2
SMILES:   OC(CNc1ncnc2n(cnc12)C(CCC[NH+](CC)CC)C)C[NH+](CC)CC
InChI:   InChI=1/C21H39N7O/c1-6-26(7-2)12-10-11-17(5)28-16-25-19-20(23-15-24-21(19)28)22-13-18(29)14-27(8-3)9-4/h15-18,29H,6-14H2,1-5H3,(H,22,23,24)/p+2/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.607 g/mol  logS: -3.05772  SlogP: -0.1148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392607  Sterimol/B1: 3.1673  Sterimol/B2: 3.36517  Sterimol/B3: 5.63028
  Sterimol/B4: 6.87304  Sterimol/L: 22.5131 
 
 Surface and Volume Properties
  Accessible surface: 796.346  Positive charged surface: 648.569  Negative charged surface: 147.777  Volume: 443.125
  Hydrophobic surface: 540.917  Hydrophilic surface: 255.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs02425749
NCID-ZINC04994695