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COMGENEX-ZINC04708178

 MMsINC code: MMs01153368
Type: Ionized
Formula: C21H26N3O3+
SMILES:   O(CC)c1ccccc1N1C(=Nc2c(cccc2)C1=O)C([NH2+]CCOC)C
InChI:   InChI=1/C21H25N3O3/c1-4-27-19-12-8-7-11-18(19)24-20(15(2)22-13-14-26-3)23-17-10-6-5-9-16(17)21(24)25/h5-12,15,22H,4,13-14H2,1-3H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.457 g/mol  logS: -4.49931  SlogP: 2.374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.387349  Sterimol/B1: 2.32565  Sterimol/B2: 6.43257  Sterimol/B3: 7.42679
  Sterimol/B4: 8.18321  Sterimol/L: 13.826 
 
 Surface and Volume Properties
  Accessible surface: 626.204  Positive charged surface: 446.233  Negative charged surface: 179.972  Volume: 370.75
  Hydrophobic surface: 551.692  Hydrophilic surface: 74.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01153367
COMGENEX-ZINC04708178