MMsINC Database Search


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MMsINC code: MMs02755434

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₃

SMILES:

Clc1ccc(OCC(=O)Nc2cc(ccc2)C(=O)Nc2nccc(c2)C)cc1

InChI:

InChI=1/C21H18ClN3O3/c1-14-9-10-23-19(11-14)25-21(27)15-3-2-4-17(12-15)24-20(26)13-28-18-7-5-16(22)6-8-18/h2-12H,13H2,1H3,(H,24,26)(H,23,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.053 kcal/mol

Physical Properties
Molecular Weight: 395.846 g/mol	logS: -5.66301	SlogP: 4.31322	Reactive groups: 0

Topological Properties
Globularity: 0.00824006	Sterimol/B1: 2.6451	Sterimol/B2: 2.85003	Sterimol/B3: 4.18314
Sterimol/B4: 7.23562	Sterimol/L: 22.652

Surface and Volume Properties
Accessible surface: 679.646	Positive charged surface: 375.839	Negative charged surface: 303.807	Volume: 361.375
Hydrophobic surface: 571.411	Hydrophilic surface: 108.235

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.