MMsINC Database Search


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MMsINC code: MMs00119231

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8275 kcal/mol

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

Topological Properties
Globularity: 0.150616	Sterimol/B1: 2.47251	Sterimol/B2: 3.80288	Sterimol/B3: 4.80338
Sterimol/B4: 8.89572	Sterimol/L: 15.3632

Surface and Volume Properties
Accessible surface: 554.478	Positive charged surface: 289.36	Negative charged surface: 265.118	Volume: 304.625
Hydrophobic surface: 478.114	Hydrophilic surface: 76.364

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.