MMsINC Database Search


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MMsINC code: MMs01540649

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂

SMILES:

Clc1ccccc1C1(NC(=O)N(Cc2ccccc2)C1=O)C

InChI:

InChI=1/C17H15ClN2O2/c1-17(13-9-5-6-10-14(13)18)15(21)20(16(22)19-17)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,19,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2336 kcal/mol

Physical Properties
Molecular Weight: 314.772 g/mol	logS: -4.63179	SlogP: 3.8851	Reactive groups: 0

Topological Properties
Globularity: 0.105703	Sterimol/B1: 2.22337	Sterimol/B2: 4.02061	Sterimol/B3: 5.24131
Sterimol/B4: 5.86486	Sterimol/L: 15.3745

Surface and Volume Properties
Accessible surface: 511.73	Positive charged surface: 267.306	Negative charged surface: 244.424	Volume: 286.375
Hydrophobic surface: 421.126	Hydrophilic surface: 90.604

Pharmacophoric Properties
Hydrogen bond donors: 1	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.