MMsINC Database Search


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MMsINC code: MMs00119232

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)N1N=C(CC1(O)c1ccccc1)CC

InChI:

InChI=1/C18H17ClN2O2/c1-2-16-12-18(23,14-6-4-3-5-7-14)21(20-16)17(22)13-8-10-15(19)11-9-13/h3-11,23H,2,12H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4502 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -4.55856	SlogP: 4.1087	Reactive groups: 0

Topological Properties
Globularity: 0.153989	Sterimol/B1: 2.44898	Sterimol/B2: 3.57474	Sterimol/B3: 4.84148
Sterimol/B4: 8.96183	Sterimol/L: 15.2194

Surface and Volume Properties
Accessible surface: 553.232	Positive charged surface: 289.966	Negative charged surface: 263.267	Volume: 308
Hydrophobic surface: 476	Hydrophilic surface: 77.232

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.