MMsINC Database Search


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MMsINC code: MMs01995946

Type: Neutral
Formula: C₁₈H₁₆ClNO

SMILES:

Clc1ccc(cc1)C1N(C(=O)C=C1C)c1ccc(cc1)C

InChI:

InChI=1/C18H16ClNO/c1-12-3-9-16(10-4-12)20-17(21)11-13(2)18(20)14-5-7-15(19)8-6-14/h3-11,18H,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3475 kcal/mol

Physical Properties
Molecular Weight: 297.785 g/mol	logS: -5.1287	SlogP: 4.77812	Reactive groups: 0

Topological Properties
Globularity: 0.142121	Sterimol/B1: 3.16119	Sterimol/B2: 4.61865	Sterimol/B3: 5.57314
Sterimol/B4: 6.20698	Sterimol/L: 13.2801

Surface and Volume Properties
Accessible surface: 523.962	Positive charged surface: 261.423	Negative charged surface: 262.538	Volume: 288
Hydrophobic surface: 486.532	Hydrophilic surface: 37.43

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