MMsINC Database Search


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MMsINC code: MMs00612535

Type: Neutral
Formula: C₁₈H₁₅Cl₂NO

SMILES:

Clc1cc(Cl)ccc1C1CC(=O)Nc2c1cc1CCCc1c2

InChI:

InChI=1/C18H15Cl2NO/c19-12-4-5-13(16(20)8-12)14-9-18(22)21-17-7-11-3-1-2-10(11)6-15(14)17/h4-8,14H,1-3,9H2,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.614 kcal/mol

Physical Properties
Molecular Weight: 332.23 g/mol	logS: -6.12482	SlogP: 4.95614	Reactive groups: 0

Topological Properties
Globularity: 0.122914	Sterimol/B1: 2.49365	Sterimol/B2: 4.01153	Sterimol/B3: 6.25594
Sterimol/B4: 7.96529	Sterimol/L: 13.1762

Surface and Volume Properties
Accessible surface: 529.742	Positive charged surface: 262.19	Negative charged surface: 267.552	Volume: 295
Hydrophobic surface: 456.56	Hydrophilic surface: 73.182

Pharmacophoric Properties
Hydrogen bond donors: 1	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.