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ANALYTICONDISCOVERY-ZINC05413382

 MMsINC code: MMs00036682
Type: Neutral
Formula: C22H37N5O4
SMILES:   O=C(N1CC(N(CC1)C(=O)C)C(=O)NC(CC1CCCCC1)C(=O)N)C1CCNCC1
InChI:   InChI=1/C22H37N5O4/c1-15(28)27-12-11-26(22(31)17-7-9-24-10-8-17)14-19(27)21(30)25-18(20(23)29)13-16-5-3-2-4-6-16/h16-19,24H,2-14H2,1H3,(H2,23,29)(H,25,30)/t18-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=139.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.569 g/mol  logS: -3.40987  SlogP: -0.0142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109279  Sterimol/B1: 2.11094  Sterimol/B2: 3.51627  Sterimol/B3: 4.19454
  Sterimol/B4: 11.9501  Sterimol/L: 13.4084 
 
 Surface and Volume Properties
  Accessible surface: 684.221  Positive charged surface: 533.086  Negative charged surface: 151.136  Volume: 422.625
  Hydrophobic surface: 504.198  Hydrophilic surface: 180.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00036683
ANALYTICONDISCOVERY-ZINC05413382