MMsINC Database Search


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MMsINC code: MMs02171433

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₃

SMILES:

Clc1cc2nccc(N3CCN(CC3)C(=O)c3cc4OCOc4cc3)c2cc1

InChI:

InChI=1/C21H18ClN3O3/c22-15-2-3-16-17(12-15)23-6-5-18(16)24-7-9-25(10-8-24)21(26)14-1-4-19-20(11-14)28-13-27-19/h1-6,11-12H,7-10,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.604 kcal/mol

Physical Properties
Molecular Weight: 395.846 g/mol	logS: -4.57354	SlogP: 3.5793	Reactive groups: 0

Topological Properties
Globularity: 0.104208	Sterimol/B1: 2.55272	Sterimol/B2: 4.386	Sterimol/B3: 4.46537
Sterimol/B4: 6.47159	Sterimol/L: 18.1119

Surface and Volume Properties
Accessible surface: 624.844	Positive charged surface: 384.077	Negative charged surface: 236.746	Volume: 351.125
Hydrophobic surface: 502.683	Hydrophilic surface: 122.161

Pharmacophoric Properties
Hydrogen bond donors: 0	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.