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CHEMDIV-ZINC06805367

 MMsINC code: MMs01032593
Type: Neutral
Formula: C21H28N4O2
SMILES:   O1Cc2c(n(nc2)CC(=O)NCCCN2CC(CCC2)C)-c2c1cccc2
InChI:   InChI=1/C21H28N4O2/c1-16-6-4-10-24(13-16)11-5-9-22-20(26)14-25-21-17(12-23-25)15-27-19-8-3-2-7-18(19)21/h2-3,7-8,12,16H,4-6,9-11,13-15H2,1H3,(H,22,26)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=72.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.481 g/mol  logS: -3.51104  SlogP: 3.2135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405488  Sterimol/B1: 2.53789  Sterimol/B2: 4.45618  Sterimol/B3: 4.80469
  Sterimol/B4: 6.49702  Sterimol/L: 19.603 
 
 Surface and Volume Properties
  Accessible surface: 672.129  Positive charged surface: 512.597  Negative charged surface: 159.532  Volume: 369.625
  Hydrophobic surface: 563.818  Hydrophilic surface: 108.311
 
 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


MMs01032594
CHEMDIV-ZINC06805367