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CHEMBLOCK-ZINC04455937

 MMsINC code: MMs00551680
Type: Ionized
Formula: C23H27N2O3+
SMILES:   Oc1cc2c(n(c(C[NH+]3CCCCC3)c2C(OCC)=O)-c2ccccc2)cc1
InChI:   InChI=1/C23H26N2O3/c1-2-28-23(27)22-19-15-18(26)11-12-20(19)25(17-9-5-3-6-10-17)21(22)16-24-13-7-4-8-14-24/h3,5-6,9-12,15,26H,2,4,7-8,13-14,16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.48 g/mol  logS: -4.49377  SlogP: 3.348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152012  Sterimol/B1: 3.75315  Sterimol/B2: 3.75407  Sterimol/B3: 4.49702
  Sterimol/B4: 8.91985  Sterimol/L: 13.0895 
 
 Surface and Volume Properties
  Accessible surface: 649.461  Positive charged surface: 443.957  Negative charged surface: 199.791  Volume: 381.25
  Hydrophobic surface: 554.675  Hydrophilic surface: 94.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00551679
CHEMBLOCK-ZINC04455937