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CHEMDIV-ZINC04938698

 MMsINC code: MMs00971534
Type: Neutral
Formula: C20H26N4O2
SMILES:   O=C1N(c2c(-c3n(C)c(cc13)C(=O)NCCN(CC)CC)cccc2)C
InChI:   InChI=1/C20H26N4O2/c1-5-24(6-2)12-11-21-19(25)17-13-15-18(22(17)3)14-9-7-8-10-16(14)23(4)20(15)26/h7-10,13H,5-6,11-12H2,1-4H3,(H,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.454 g/mol  logS: -3.18715  SlogP: 2.7129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219425  Sterimol/B1: 2.34513  Sterimol/B2: 3.27339  Sterimol/B3: 4.80865
  Sterimol/B4: 6.63391  Sterimol/L: 19.1208 
 
 Surface and Volume Properties
  Accessible surface: 637.774  Positive charged surface: 447.986  Negative charged surface: 189.788  Volume: 357.25
  Hydrophobic surface: 499.65  Hydrophilic surface: 138.124
 
 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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Ions/Tautomers related molecules


MMs00971535
CHEMDIV-ZINC04938698