MMsINC Database Search


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MMsINC code: MMs02909666

Type: Neutral
Formula: C₁₉H₁₆ClN₂O+

SMILES:

Clc1ccc(cc1)C1(O)N(c2[n+](C1)cccc2)c1ccccc1

InChI:

InChI=1/C19H16ClN2O/c20-16-11-9-15(10-12-16)19(23)14-21-13-5-4-8-18(21)22(19)17-6-2-1-3-7-17/h1-13,23H,14H2/q+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.388 kcal/mol

Physical Properties
Molecular Weight: 323.803 g/mol	logS: -4.56334	SlogP: 4.2024	Reactive groups: 0

Topological Properties
Globularity: 0.312451	Sterimol/B1: 2.49203	Sterimol/B2: 4.0349	Sterimol/B3: 4.55243
Sterimol/B4: 8.74272	Sterimol/L: 13.7902

Surface and Volume Properties
Accessible surface: 534.852	Positive charged surface: 290.751	Negative charged surface: 244.1	Volume: 307.375
Hydrophobic surface: 485.818	Hydrophilic surface: 49.034

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.