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ASINEX-ZINC04136888

 MMsINC code: MMs00309834
Type: Neutral
Formula: C23H27N5O
SMILES:   O1CCN(CC1)CCCNC=1n2c(nc3c2cccc3)C(C#N)=C(C)C=1CC=C
InChI:   InChI=1/C23H27N5O/c1-3-7-18-17(2)19(16-24)23-26-20-8-4-5-9-21(20)28(23)22(18)25-10-6-11-27-12-14-29-15-13-27/h3-5,8-9,25H,1,6-7,10-15H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.503 g/mol  logS: -4.67604  SlogP: 3.40358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566485  Sterimol/B1: 2.58573  Sterimol/B2: 4.4025  Sterimol/B3: 4.53047
  Sterimol/B4: 9.47957  Sterimol/L: 17.9202 
 
 Surface and Volume Properties
  Accessible surface: 674.47  Positive charged surface: 460.518  Negative charged surface: 213.952  Volume: 393.875
  Hydrophobic surface: 514.751  Hydrophilic surface: 159.719
 
 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


MMs00309835
ASINEX-ZINC04136888