MMsINC Database Search


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MMsINC code: MMs00548738

Type: Neutral
Formula: C₂₁H₁₄Cl₂N₂O₂

SMILES:

Clc1ccc(\N=C/c2cc(Cl)ccc2O)cc1-c1oc2cc(ccc2n1)C

InChI:

InChI=1/C21H14Cl2N2O2/c1-12-2-6-18-20(8-12)27-21(25-18)16-10-15(4-5-17(16)23)24-11-13-9-14(22)3-7-19(13)26/h2-11,26H,1H3/b24-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.088 kcal/mol

Physical Properties
Molecular Weight: 397.261 g/mol	logS: -8.20584	SlogP: 6.56622	Reactive groups: 0

Topological Properties
Globularity: 0.0724868	Sterimol/B1: 3.55078	Sterimol/B2: 3.58588	Sterimol/B3: 4.69568
Sterimol/B4: 4.93577	Sterimol/L: 17.7423

Surface and Volume Properties
Accessible surface: 600.829	Positive charged surface: 306.788	Negative charged surface: 294.041	Volume: 346.25
Hydrophobic surface: 493.877	Hydrophilic surface: 106.952

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.