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MMsINC code: MMs01280248

Type: Neutral
Formula: C₁₈H₂₃N₂O₃+

SMILES:

O(C)c1ccc(cc1)C([NH+](C)C)CNC(=O)c1ccccc1O

InChI:

InChI=1/C18H22N2O3/c1-20(2)16(13-8-10-14(23-3)11-9-13)12-19-18(22)15-6-4-5-7-17(15)21/h4-11,16,21H,12H2,1-3H3,(H,19,22)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9366 kcal/mol

Physical Properties
Molecular Weight: 315.393 g/mol	logS: -2.86084	SlogP: 1.1119	Reactive groups: 0

Topological Properties
Globularity: 0.0709147	Sterimol/B1: 2.36377	Sterimol/B2: 2.63912	Sterimol/B3: 5.23804
Sterimol/B4: 6.6711	Sterimol/L: 18.7642

Surface and Volume Properties
Accessible surface: 586.176	Positive charged surface: 429.518	Negative charged surface: 156.658	Volume: 321.125
Hydrophobic surface: 484.292	Hydrophilic surface: 101.884

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules

MMs01280249
ENAMINE-ZINC02657939