MMsINC Database Search


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MMsINC code: MMs02374694

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₂

SMILES:

Clc1[nH]c2c(cc(OC)c(c2)C)c1\C=C\1/c2c(N(C)C/1=O)cccc2

InChI:

InChI=1/C20H17ClN2O2/c1-11-8-16-13(10-18(11)25-3)14(19(21)22-16)9-15-12-6-4-5-7-17(12)23(2)20(15)24/h4-10,22H,1-3H3/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7148 kcal/mol

Physical Properties
Molecular Weight: 352.821 g/mol	logS: -5.43299	SlogP: 4.65532	Reactive groups: 0

Topological Properties
Globularity: 0.218324	Sterimol/B1: 3.9417	Sterimol/B2: 4.36846	Sterimol/B3: 4.66202
Sterimol/B4: 8.24997	Sterimol/L: 14.4901

Surface and Volume Properties
Accessible surface: 573.005	Positive charged surface: 347.582	Negative charged surface: 222.302	Volume: 326.25
Hydrophobic surface: 504.145	Hydrophilic surface: 68.86

Pharmacophoric Properties
Hydrogen bond donors: 1	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.