MMsINC Database Search


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MMsINC code: MMs02096885

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO

SMILES:

Clc1cccc(Cl)c1CN1c2c(CCCC1=O)cccc2

InChI:

InChI=1/C17H15Cl2NO/c18-14-7-4-8-15(19)13(14)11-20-16-9-2-1-5-12(16)6-3-10-17(20)21/h1-2,4-5,7-9H,3,6,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.401 kcal/mol

Physical Properties
Molecular Weight: 320.219 g/mol	logS: -4.98502	SlogP: 5.12927	Reactive groups: 0

Topological Properties
Globularity: 0.296685	Sterimol/B1: 3.00207	Sterimol/B2: 3.43036	Sterimol/B3: 4.64664
Sterimol/B4: 6.74845	Sterimol/L: 11.8111

Surface and Volume Properties
Accessible surface: 478.552	Positive charged surface: 253.735	Negative charged surface: 224.817	Volume: 286.125
Hydrophobic surface: 452.473	Hydrophilic surface: 26.079

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.