MMsINC Database Search


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MMsINC code: MMs00741800

Type: Neutral
Formula: C₂₁H₁₄Cl₂N₂O₂

SMILES:

Clc1c(cccc1Cl)C(=O)Nc1ccc(cc1)-c1oc2cc(ccc2n1)C

InChI:

InChI=1/C21H14Cl2N2O2/c1-12-5-10-17-18(11-12)27-21(25-17)13-6-8-14(9-7-13)24-20(26)15-3-2-4-16(22)19(15)23/h2-11H,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.829 kcal/mol

Physical Properties
Molecular Weight: 397.261 g/mol	logS: -8.61304	SlogP: 6.36232	Reactive groups: 0

Topological Properties
Globularity: 0.00784752	Sterimol/B1: 2.85126	Sterimol/B2: 2.91898	Sterimol/B3: 3.4076
Sterimol/B4: 5.36818	Sterimol/L: 21.2194

Surface and Volume Properties
Accessible surface: 645.687	Positive charged surface: 306.644	Negative charged surface: 339.044	Volume: 347
Hydrophobic surface: 580.143	Hydrophilic surface: 65.544

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.