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ANALYTICONDISCOVERY-ZINC05434184

 MMsINC code: MMs00038085
Type: Neutral
Formula: C22H40N4O3
SMILES:   O1CCN(CC1)CCNC(=O)CC1CCN(CC1CC)C(=O)NC1CCCCC1
InChI:   InChI=1/C22H40N4O3/c1-2-18-17-26(22(28)24-20-6-4-3-5-7-20)10-8-19(18)16-21(27)23-9-11-25-12-14-29-15-13-25/h18-20H,2-17H2,1H3,(H,23,27)(H,24,28)/t18-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=58.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.587 g/mol  logS: -2.55904  SlogP: 2.2153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465432  Sterimol/B1: 2.46406  Sterimol/B2: 2.8495  Sterimol/B3: 5.47864
  Sterimol/B4: 8.92078  Sterimol/L: 21.7605 
 
 Surface and Volume Properties
  Accessible surface: 736.242  Positive charged surface: 622.409  Negative charged surface: 113.833  Volume: 419.5
  Hydrophobic surface: 635.203  Hydrophilic surface: 101.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs00038086
ANALYTICONDISCOVERY-ZINC05434184