MMsINC Database Search


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MMsINC code: MMs01373763

Type: Ionized
Formula: C₁₇H₂₀ClN₂O+

SMILES:

Clc1cc(ccc1)C[NH2+]C(C(=O)NCc1ccccc1)C

InChI:

InChI=1/C17H19ClN2O/c1-13(19-12-15-8-5-9-16(18)10-15)17(21)20-11-14-6-3-2-4-7-14/h2-10,13,19H,11-12H2,1H3,(H,20,21)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9191 kcal/mol

Physical Properties
Molecular Weight: 303.813 g/mol	logS: -4.10296	SlogP: 2.6411	Reactive groups: 0

Topological Properties
Globularity: 0.0434768	Sterimol/B1: 2.03684	Sterimol/B2: 2.95985	Sterimol/B3: 3.91448
Sterimol/B4: 6.31044	Sterimol/L: 18.7719

Surface and Volume Properties
Accessible surface: 594.083	Positive charged surface: 332.116	Negative charged surface: 261.966	Volume: 304.375
Hydrophobic surface: 514.633	Hydrophilic surface: 79.45

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

search links for this molecule:

Parent related molecule:

MMs01373762
ENAMINE-ZINC03326737