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IFLAB-ZINC01774683

 MMsINC code: MMs01985633
Type: Tautomer
Formula: C23H30N4
SMILES:   n1c(nc2c(cccc2)c1NCCCN(C)C)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C23H30N4/c1-23(2,3)18-13-11-17(12-14-18)21-25-20-10-7-6-9-19(20)22(26-21)24-15-8-16-27(4)5/h6-7,9-14H,8,15-16H2,1-5H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.521 g/mol  logS: -7.04704  SlogP: 4.9579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304629  Sterimol/B1: 2.35359  Sterimol/B2: 4.722  Sterimol/B3: 4.89319
  Sterimol/B4: 9.92018  Sterimol/L: 17.7642 
 
 Surface and Volume Properties
  Accessible surface: 696.375  Positive charged surface: 492.518  Negative charged surface: 192.786  Volume: 388.125
  Hydrophobic surface: 595.649  Hydrophilic surface: 100.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01985632
IFLAB-ZINC01774683