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CHEMDIV-ZINC06819532

 MMsINC code: MMs01043061
Type: Neutral
Formula: C23H32N4O2
SMILES:   O1Cc2c(n(nc2)CC(=O)NCCCN2CCCCC2CC)-c2cc(ccc12)C
InChI:   InChI=1/C23H32N4O2/c1-3-19-7-4-5-11-26(19)12-6-10-24-22(28)15-27-23-18(14-25-27)16-29-21-9-8-17(2)13-20(21)23/h8-9,13-14,19H,3-7,10-12,15-16H2,1-2H3,(H,24,28)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=84.0157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.535 g/mol  logS: -4.31217  SlogP: 4.05452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399768  Sterimol/B1: 3.15154  Sterimol/B2: 3.37487  Sterimol/B3: 3.8693
  Sterimol/B4: 8.46094  Sterimol/L: 18.5482 
 
 Surface and Volume Properties
  Accessible surface: 704.73  Positive charged surface: 529.992  Negative charged surface: 174.738  Volume: 403.625
  Hydrophobic surface: 601.319  Hydrophilic surface: 103.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01043062
CHEMDIV-ZINC06819532