MMsINC Database Search


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MMsINC code: MMs00200901

Type: Neutral
Formula: C₁₈H₁₄Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1C(NC(=O)C)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C18H14Cl2N2O2/c1-10(23)22-17(13-7-5-12(19)9-15(13)20)14-6-4-11-3-2-8-21-16(11)18(14)24/h2-9,17,24H,1H3,(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.149 kcal/mol

Physical Properties
Molecular Weight: 361.228 g/mol	logS: -5.00144	SlogP: 4.5682	Reactive groups: 0

Topological Properties
Globularity: 0.178039	Sterimol/B1: 2.15767	Sterimol/B2: 2.7705	Sterimol/B3: 5.23372
Sterimol/B4: 8.77815	Sterimol/L: 14.9611

Surface and Volume Properties
Accessible surface: 552.965	Positive charged surface: 275.593	Negative charged surface: 272.833	Volume: 311.375
Hydrophobic surface: 465.806	Hydrophilic surface: 87.159

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.