MMsINC Database Search


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MMsINC code: MMs00805472

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)NCC(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C17H17ClN2O2/c1-11-3-4-12(2)15(9-11)20-16(21)10-19-17(22)13-5-7-14(18)8-6-13/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2346 kcal/mol

Physical Properties
Molecular Weight: 316.788 g/mol	logS: -4.89612	SlogP: 3.32534	Reactive groups: 0

Topological Properties
Globularity: 0.0162605	Sterimol/B1: 1.99084	Sterimol/B2: 2.45772	Sterimol/B3: 3.13503
Sterimol/B4: 7.69461	Sterimol/L: 17.6891

Surface and Volume Properties
Accessible surface: 575.59	Positive charged surface: 303.112	Negative charged surface: 272.478	Volume: 299
Hydrophobic surface: 496.133	Hydrophilic surface: 79.457

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