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ASINEX-ZINC04848015

 MMsINC code: MMs00378375
Type: Neutral
Formula: C23H34N6O2
SMILES:   O=C1Nc2cc(ccc2C=C1CN(C(C(C)C)c1nnnn1C(CC)(C)C)CCO)C
InChI:   InChI=1/C23H34N6O2/c1-7-23(5,6)29-21(25-26-27-29)20(15(2)3)28(10-11-30)14-18-13-17-9-8-16(4)12-19(17)24-22(18)31/h8-9,12-13,15,20,30H,7,10-11,14H2,1-6H3,(H,24,31)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.565 g/mol  logS: -3.75251  SlogP: 3.56072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209216  Sterimol/B1: 2.11364  Sterimol/B2: 2.98272  Sterimol/B3: 5.61477
  Sterimol/B4: 10.6603  Sterimol/L: 14.6075 
 
 Surface and Volume Properties
  Accessible surface: 643.867  Positive charged surface: 412.538  Negative charged surface: 198.857  Volume: 418.625
  Hydrophobic surface: 470.553  Hydrophilic surface: 173.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: no related molecules available.