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ENAMINE-ZINC03246114

 MMsINC code: MMs01327755
Type: Neutral
Formula: C23H22N3O3+
SMILES:   O(Cc1ccccc1)c1ccc(OCC(=O)NN2Cc3c(cccc3)C2=[NH2+])cc1
InChI:   InChI=1/C23H21N3O3/c24-23-21-9-5-4-8-18(21)14-26(23)25-22(27)16-29-20-12-10-19(11-13-20)28-15-17-6-2-1-3-7-17/h1-13,24H,14-16H2,(H,25,27)/p+1

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Potential Energy
Epot(MMFF94)=118.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.447 g/mol  logS: -5.67128  SlogP: 2.2299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265174  Sterimol/B1: 2.80089  Sterimol/B2: 3.87594  Sterimol/B3: 4.24475
  Sterimol/B4: 4.61223  Sterimol/L: 23.7679 
 
 Surface and Volume Properties
  Accessible surface: 708.112  Positive charged surface: 430.602  Negative charged surface: 277.51  Volume: 378.75
  Hydrophobic surface: 591.166  Hydrophilic surface: 116.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01327756
ENAMINE-ZINC03246114