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COMGENEX-ZINC04796616

 MMsINC code: MMs01162089
Type: Ionized
Formula: C21H31N2O4+
SMILES:   o1c(ccc1C)CN(C(=O)C[NH2+]C(C)C)CCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C21H30N2O4/c1-15(2)22-13-21(24)23(14-18-8-6-16(3)27-18)11-10-17-7-9-19(25-4)20(12-17)26-5/h6-9,12,15,22H,10-11,13-14H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.489 g/mol  logS: -3.81708  SlogP: 2.41469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767539  Sterimol/B1: 2.19455  Sterimol/B2: 2.24465  Sterimol/B3: 5.60213
  Sterimol/B4: 10.7559  Sterimol/L: 18.8648 
 
 Surface and Volume Properties
  Accessible surface: 719.172  Positive charged surface: 537.034  Negative charged surface: 182.137  Volume: 392.625
  Hydrophobic surface: 615.065  Hydrophilic surface: 104.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01162088
COMGENEX-ZINC04796616