MMsINC Database Search


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MMsINC code: MMs00407279

Type: Ionized
Formula: C₁₇H₁₆ClN₂O+

SMILES:

Clc1cc(ccc1)-c1oc(cc1)C[NH2+]Cc1ncccc1

InChI:

InChI=1/C17H15ClN2O/c18-14-5-3-4-13(10-14)17-8-7-16(21-17)12-19-11-15-6-1-2-9-20-15/h1-10,19H,11-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5376 kcal/mol

Physical Properties
Molecular Weight: 299.781 g/mol	logS: -4.64471	SlogP: 3.7914	Reactive groups: 0

Topological Properties
Globularity: 0.0926898	Sterimol/B1: 3.06648	Sterimol/B2: 3.61172	Sterimol/B3: 4.13124
Sterimol/B4: 6.77559	Sterimol/L: 17.1123

Surface and Volume Properties
Accessible surface: 568.143	Positive charged surface: 329.805	Negative charged surface: 238.338	Volume: 288.75
Hydrophobic surface: 535.243	Hydrophilic surface: 32.9

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

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Parent related molecule:

MMs00407278
ASINEX-ZINC04942893