MMsINC Database Search


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MMsINC code: MMs02809202

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₃

SMILES:

Clc1ccc(NC(NC(=O)c2occc2)C(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C20H17ClN2O3/c1-13-4-6-14(7-5-13)18(24)19(22-16-10-8-15(21)9-11-16)23-20(25)17-3-2-12-26-17/h2-12,19,22H,1H3,(H,23,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.279 kcal/mol

Physical Properties
Molecular Weight: 368.82 g/mol	logS: -6.06157	SlogP: 4.29232	Reactive groups: 0

Topological Properties
Globularity: 0.116881	Sterimol/B1: 3.37211	Sterimol/B2: 3.76066	Sterimol/B3: 4.52524
Sterimol/B4: 8.62232	Sterimol/L: 16.9602

Surface and Volume Properties
Accessible surface: 627.429	Positive charged surface: 293.704	Negative charged surface: 333.724	Volume: 337.625
Hydrophobic surface: 545.426	Hydrophilic surface: 82.003

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