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CHEMDIV-ZINC04115510

 MMsINC code: MMs00927538
Type: Neutral
Formula: C21H37N3O2
SMILES:   O=C1N(CC(C1)C(=O)NCCCN1CCC(CC1)C)C1CCCCCC1
InChI:   InChI=1/C21H37N3O2/c1-17-9-13-23(14-10-17)12-6-11-22-21(26)18-15-20(25)24(16-18)19-7-4-2-3-5-8-19/h17-19H,2-16H2,1H3,(H,22,26)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=34.2077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.546 g/mol  logS: -2.97232  SlogP: 2.7959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314664  Sterimol/B1: 3.198  Sterimol/B2: 4.25371  Sterimol/B3: 4.49708
  Sterimol/B4: 4.81497  Sterimol/L: 21.6807 
 
 Surface and Volume Properties
  Accessible surface: 686.134  Positive charged surface: 559.389  Negative charged surface: 126.745  Volume: 384.375
  Hydrophobic surface: 600.895  Hydrophilic surface: 85.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00927539
CHEMDIV-ZINC04115510