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ANALYTICONDISCOVERY-ZINC05413414

 MMsINC code: MMs00036690
Type: Ionized
Formula: C25H43N6O5+
SMILES:   O1CCN(CC1)C(=O)N1CCN(CC1C(=O)NC(CC1CCCCC1)C(=O)N)C(=O)C1CC[N
H2+]CC1
InChI:   InChI=1/C25H42N6O5/c26-22(32)20(16-18-4-2-1-3-5-18)28-23(33)21-17-30(24(34)19-6-8-27-9-7-19)10-11-31(21)25(35)29-12-14-36-15-13-29/h18-21,27H,1-17H2,(H2,26,32)(H,28,33)/p+1/t20-,21+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.656 g/mol  logS: -3.40483  SlogP: -1.1347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16403  Sterimol/B1: 2.1854  Sterimol/B2: 3.04421  Sterimol/B3: 5.94155
  Sterimol/B4: 12.6556  Sterimol/L: 15.2155 
 
 Surface and Volume Properties
  Accessible surface: 787.905  Positive charged surface: 642.985  Negative charged surface: 144.92  Volume: 495.875
  Hydrophobic surface: 586.969  Hydrophilic surface: 200.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs00036689
ANALYTICONDISCOVERY-ZINC05413414