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MMsINC code: MMs02863930

Type: Ionized
Formula: C₁₈H₂₁N₂O₃+

SMILES:

Oc1ccc(cc1)CC(NC(=O)C([NH3+])Cc1ccccc1)C=O

InChI:

InChI=1/C18H20N2O3/c19-17(11-13-4-2-1-3-5-13)18(23)20-15(12-21)10-14-6-8-16(22)9-7-14/h1-9,12,15,17,22H,10-11,19H2,(H,20,23)/p+1/t15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.216 kcal/mol

Physical Properties
Molecular Weight: 313.377 g/mol	logS: -2.75942	SlogP: 0.47154	Reactive groups: 1

Topological Properties
Globularity: 0.104177	Sterimol/B1: 3.00099	Sterimol/B2: 3.93073	Sterimol/B3: 4.58742
Sterimol/B4: 6.9759	Sterimol/L: 15.9018

Surface and Volume Properties
Accessible surface: 580.863	Positive charged surface: 362.184	Negative charged surface: 218.68	Volume: 314.5
Hydrophobic surface: 401.899	Hydrophilic surface: 178.964

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02863929
PUBCHEM-ZINC02043179