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NCID-ZINC04994110

 MMsINC code: MMs02425428
Type: Ionized
Formula: C21H39N6O+
SMILES:   OCC(CCCNc1ncnc2n(cnc12)C(CCC[NH+](CC)CC)C)(C)C
InChI:   InChI=1/C21H38N6O/c1-6-26(7-2)13-8-10-17(3)27-16-25-18-19(23-15-24-20(18)27)22-12-9-11-21(4,5)14-28/h15-17,28H,6-14H2,1-5H3,(H,22,23,24)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.584 g/mol  logS: -3.53865  SlogP: 2.3983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505065  Sterimol/B1: 2.36312  Sterimol/B2: 4.26994  Sterimol/B3: 4.89478
  Sterimol/B4: 6.97074  Sterimol/L: 23.0945 
 
 Surface and Volume Properties
  Accessible surface: 769.367  Positive charged surface: 618.039  Negative charged surface: 151.328  Volume: 425.625
  Hydrophobic surface: 522.775  Hydrophilic surface: 246.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs02425427
NCID-ZINC04994110