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NCID-ZINC04994110

 MMsINC code: MMs02425427
Type: Neutral
Formula: C21H38N6O
SMILES:   OCC(CCCNc1ncnc2n(cnc12)C(CCCN(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)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.576 g/mol  logS: -3.56304  SlogP: 3.8154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034512  Sterimol/B1: 2.29762  Sterimol/B2: 3.82111  Sterimol/B3: 4.58223
  Sterimol/B4: 7.98047  Sterimol/L: 23.8552 
 
 Surface and Volume Properties
  Accessible surface: 764.27  Positive charged surface: 612.625  Negative charged surface: 151.645  Volume: 418.75
  Hydrophobic surface: 518.359  Hydrophilic surface: 245.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02425428
NCID-ZINC04994110