MMsINC Database Search


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MMsINC code: MMs00407343

Type: Ionized
Formula: C₁₈H₁₈ClN₂O+

SMILES:

Clc1cccc(-c2oc(cc2)C[NH2+]Cc2ccncc2)c1C

InChI:

InChI=1/C18H17ClN2O/c1-13-16(3-2-4-17(13)19)18-6-5-15(22-18)12-21-11-14-7-9-20-10-8-14/h2-10,21H,11-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1594 kcal/mol

Physical Properties
Molecular Weight: 313.808 g/mol	logS: -4.65226	SlogP: 4.09982	Reactive groups: 0

Topological Properties
Globularity: 0.142292	Sterimol/B1: 2.32361	Sterimol/B2: 4.65996	Sterimol/B3: 6.09552
Sterimol/B4: 6.56776	Sterimol/L: 14.1005

Surface and Volume Properties
Accessible surface: 579.506	Positive charged surface: 356.704	Negative charged surface: 222.801	Volume: 307.875
Hydrophobic surface: 532.516	Hydrophilic surface: 46.99

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:

MMs00407342
ASINEX-ZINC04942925