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IBS-ZINC06760737

 MMsINC code: MMs01971359
Type: Neutral
Formula: C23H31N5O
SMILES:   O1CCN(CC1)CCCNc1ncnc2n(CCc3ccccc3)c(C)c(c12)C
InChI:   InChI=1/C23H31N5O/c1-18-19(2)28(12-9-20-7-4-3-5-8-20)23-21(18)22(25-17-26-23)24-10-6-11-27-13-15-29-16-14-27/h3-5,7-8,17H,6,9-16H2,1-2H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.535 g/mol  logS: -4.5108  SlogP: 3.69141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172477  Sterimol/B1: 2.67532  Sterimol/B2: 3.23024  Sterimol/B3: 3.23133
  Sterimol/B4: 7.70672  Sterimol/L: 23.0499 
 
 Surface and Volume Properties
  Accessible surface: 724.072  Positive charged surface: 546.613  Negative charged surface: 171.654  Volume: 405.125
  Hydrophobic surface: 641.678  Hydrophilic surface: 82.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01971360
IBS-ZINC06760737