MMsINC Database Search


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MMsINC code: MMs02761752

Type: Neutral
Formula: C₁₉H₁₇Cl₂NO

SMILES:

Clc1cc(Cl)cc2c1NC(C1C2C=CC1)c1ccccc1OC

InChI:

InChI=1/C19H17Cl2NO/c1-23-17-8-3-2-5-14(17)18-13-7-4-6-12(13)15-9-11(20)10-16(21)19(15)22-18/h2-6,8-10,12-13,18,22H,7H2,1H3/t12-,13+,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.602 kcal/mol

Physical Properties
Molecular Weight: 346.257 g/mol	logS: -5.13954	SlogP: 5.924	Reactive groups: 0

Topological Properties
Globularity: 0.170458	Sterimol/B1: 2.24696	Sterimol/B2: 2.28904	Sterimol/B3: 5.96132
Sterimol/B4: 8.51077	Sterimol/L: 15.1694

Surface and Volume Properties
Accessible surface: 543.156	Positive charged surface: 290.003	Negative charged surface: 253.154	Volume: 315.625
Hydrophobic surface: 503.879	Hydrophilic surface: 39.277

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.