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COMGENEX-ZINC05074135

 MMsINC code: MMs01172975
Type: Neutral
Formula: C21H36N3O3+
SMILES:   o1c(C)c(cc1C)C(=O)N(C(CC)C)CCC(=O)NCC[NH+]1CCCCC1
InChI:   InChI=1/C21H35N3O3/c1-5-16(2)24(21(26)19-15-17(3)27-18(19)4)13-9-20(25)22-10-14-23-11-7-6-8-12-23/h15-16H,5-14H2,1-4H3,(H,22,25)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.537 g/mol  logS: -3.18878  SlogP: 1.71224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836805  Sterimol/B1: 2.30912  Sterimol/B2: 3.01563  Sterimol/B3: 6.11882
  Sterimol/B4: 7.73514  Sterimol/L: 18.4641 
 
 Surface and Volume Properties
  Accessible surface: 699.091  Positive charged surface: 525.051  Negative charged surface: 174.04  Volume: 402.75
  Hydrophobic surface: 593.478  Hydrophilic surface: 105.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01172976
COMGENEX-ZINC05074135