MMsINC Database Search


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MMsINC code: MMs00431606

Type: Neutral
Formula: C₁₈H₁₅ClNO+

SMILES:

Clc1ccc(cc1)-c1oc(cc1)\C=C\c1cc[n+](cc1)C

InChI:

InChI=1/C18H15ClNO/c1-20-12-10-14(11-13-20)2-7-17-8-9-18(21-17)15-3-5-16(19)6-4-15/h2-13H,1H3/q+1/b7-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0929 kcal/mol

Physical Properties
Molecular Weight: 296.777 g/mol	logS: -5.12468	SlogP: 4.9541	Reactive groups: 0

Topological Properties
Globularity: 0.00200494	Sterimol/B1: 2.10271	Sterimol/B2: 2.51316	Sterimol/B3: 4.12851
Sterimol/B4: 5.54242	Sterimol/L: 18.8662

Surface and Volume Properties
Accessible surface: 564.237	Positive charged surface: 325.984	Negative charged surface: 238.252	Volume: 289.5
Hydrophobic surface: 501.871	Hydrophilic surface: 62.366

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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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Ions/Tautomers related molecules: no related molecules available.