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IBS-ZINC02274784

 MMsINC code: MMs01821402
Type: Neutral
Formula: C23H30N4O
SMILES:   O1Cc2c(CC1(C)C)c(C#N)c(nc2-c1ccccc1)NCCN(CC)CC
InChI:   InChI=1/C23H30N4O/c1-5-27(6-2)13-12-25-22-19(15-24)18-14-23(3,4)28-16-20(18)21(26-22)17-10-8-7-9-11-17/h7-11H,5-6,12-14,16H2,1-4H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.52 g/mol  logS: -4.48737  SlogP: 4.49165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602631  Sterimol/B1: 2.22502  Sterimol/B2: 4.49526  Sterimol/B3: 5.17034
  Sterimol/B4: 9.40001  Sterimol/L: 16.9816 
 
 Surface and Volume Properties
  Accessible surface: 693.294  Positive charged surface: 469.358  Negative charged surface: 222.246  Volume: 393.25
  Hydrophobic surface: 504.995  Hydrophilic surface: 188.299
 
 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


MMs01821403
IBS-ZINC02274784