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PUBCHEM-ZINC02512151

 MMsINC code: MMs02891064
Type: Ionized
Formula: C21H22N3O3+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)C(=O)c1[nH]c2c(c1)cccc2
InChI:   InChI=1/C21H21N3O3/c25-21(18-12-16-3-1-2-4-17(16)22-18)24-9-7-23(8-10-24)13-15-5-6-19-20(11-15)27-14-26-19/h1-6,11-12,22H,7-10,13-14H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.425 g/mol  logS: -3.61318  SlogP: 1.7039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829988  Sterimol/B1: 3.16457  Sterimol/B2: 3.55748  Sterimol/B3: 4.41381
  Sterimol/B4: 7.32661  Sterimol/L: 17.8516 
 
 Surface and Volume Properties
  Accessible surface: 635.802  Positive charged surface: 426.569  Negative charged surface: 203.668  Volume: 351
  Hydrophobic surface: 509.262  Hydrophilic surface: 126.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02891063
PUBCHEM-ZINC02512151