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NCID-ZINC04994695

 MMsINC code: MMs02425749
Type: Neutral
Formula: C21H39N7O
SMILES:   OC(CNc1ncnc2n(cnc12)C(CCCN(CC)CC)C)CN(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)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.591 g/mol  logS: -3.1065  SlogP: 2.7194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361551  Sterimol/B1: 2.4838  Sterimol/B2: 4.00299  Sterimol/B3: 6.02577
  Sterimol/B4: 6.38816  Sterimol/L: 23.2452 
 
 Surface and Volume Properties
  Accessible surface: 791.72  Positive charged surface: 628.606  Negative charged surface: 163.114  Volume: 432.75
  Hydrophobic surface: 544.599  Hydrophilic surface: 247.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02425750
NCID-ZINC04994695