MMsINC Database Search


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MMsINC code: MMs00407387

Type: Ionized
Formula: C₁₅H₁₉ClNO₂+

SMILES:

Clc1cc(ccc1OC)-c1oc(cc1)C[NH2+]CCC

InChI:

InChI=1/C15H18ClNO2/c1-3-8-17-10-12-5-7-14(19-12)11-4-6-15(18-2)13(16)9-11/h4-7,9,17H,3,8,10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8552 kcal/mol

Physical Properties
Molecular Weight: 280.775 g/mol	logS: -4.56139	SlogP: 3.3484	Reactive groups: 0

Topological Properties
Globularity: 0.029337	Sterimol/B1: 2.45396	Sterimol/B2: 2.85417	Sterimol/B3: 3.55863
Sterimol/B4: 7.98599	Sterimol/L: 16.2112

Surface and Volume Properties
Accessible surface: 557.43	Positive charged surface: 368.942	Negative charged surface: 188.488	Volume: 279.375
Hydrophobic surface: 499.905	Hydrophilic surface: 57.525

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00407386
ASINEX-ZINC04942947