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MMsINC code: MMs01348846

Type: Ionized
Formula: C₁₉H₂₃N₂O₂+

SMILES:

O=C(C([NH+](C)C)Cc1ccccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C19H22N2O2/c1-14(22)20-17-11-9-16(10-12-17)19(23)18(21(2)3)13-15-7-5-4-6-8-15/h4-12,18H,13H2,1-3H3,(H,20,22)/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9904 kcal/mol

Physical Properties
Molecular Weight: 311.405 g/mol	logS: -3.60211	SlogP: 1.58347	Reactive groups: 0

Topological Properties
Globularity: 0.0803825	Sterimol/B1: 3.60784	Sterimol/B2: 4.17416	Sterimol/B3: 4.19043
Sterimol/B4: 6.12836	Sterimol/L: 16.4901

Surface and Volume Properties
Accessible surface: 591.301	Positive charged surface: 385.673	Negative charged surface: 205.628	Volume: 326.125
Hydrophobic surface: 480.621	Hydrophilic surface: 110.68

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01348845
ENAMINE-ZINC03282622