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ENAMINE-ZINC03277769

 MMsINC code: MMs01346172
Type: Ionized
Formula: C25H26N3O2+
SMILES:   O(C)c1ccc(-n2nc(C(O)c3ccccc3)c(c2)C[NH2+]Cc2ccccc2)cc1
InChI:   InChI=1/C25H25N3O2/c1-30-23-14-12-22(13-15-23)28-18-21(17-26-16-19-8-4-2-5-9-19)24(27-28)25(29)20-10-6-3-7-11-20/h2-15,18,25-26,29H,16-17H2,1H3/p+1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.502 g/mol  logS: -4.76502  SlogP: 3.8545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895228  Sterimol/B1: 3.97108  Sterimol/B2: 4.55573  Sterimol/B3: 4.95691
  Sterimol/B4: 7.80665  Sterimol/L: 18.6056 
 
 Surface and Volume Properties
  Accessible surface: 683.729  Positive charged surface: 435.669  Negative charged surface: 248.06  Volume: 410.25
  Hydrophobic surface: 599.192  Hydrophilic surface: 84.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01346171
ENAMINE-ZINC03277769