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ANALYTICONDISCOVERY-ZINC05434184

 MMsINC code: MMs00038086
Type: Ionized
Formula: C22H41N4O3+
SMILES:   O1CC[NH+](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)/p+1/t18-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=36.3817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.595 g/mol  logS: -2.53465  SlogP: 0.7982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045765  Sterimol/B1: 2.36219  Sterimol/B2: 3.15445  Sterimol/B3: 4.93709
  Sterimol/B4: 9.06797  Sterimol/L: 21.3984 
 
 Surface and Volume Properties
  Accessible surface: 754.94  Positive charged surface: 650.024  Negative charged surface: 104.916  Volume: 431.125
  Hydrophobic surface: 626.189  Hydrophilic surface: 128.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00038085
ANALYTICONDISCOVERY-ZINC05434184