MMsINC Database Search


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MMsINC code: MMs00840821

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂

SMILES:

Clc1cc2c(NC(=O)CN(C(=O)C)C2c2ccccc2)cc1

InChI:

InChI=1/C17H15ClN2O2/c1-11(21)20-10-16(22)19-15-8-7-13(18)9-14(15)17(20)12-5-3-2-4-6-12/h2-9,17H,10H2,1H3,(H,19,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.49 kcal/mol

Physical Properties
Molecular Weight: 314.772 g/mol	logS: -4.2855	SlogP: 3.3255	Reactive groups: 0

Topological Properties
Globularity: 0.477455	Sterimol/B1: 2.1452	Sterimol/B2: 3.33522	Sterimol/B3: 5.42061
Sterimol/B4: 8.96124	Sterimol/L: 11.1407

Surface and Volume Properties
Accessible surface: 510.412	Positive charged surface: 241.739	Negative charged surface: 268.673	Volume: 284.375
Hydrophobic surface: 411.046	Hydrophilic surface: 99.366

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.