MMsINC Database Search


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MMsINC code: MMs00193023

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂

SMILES:

Clc1cccc(N2CC(CC2=O)C(=O)Nc2cc(ccc2C)C)c1C

InChI:

InChI=1/C20H21ClN2O2/c1-12-7-8-13(2)17(9-12)22-20(25)15-10-19(24)23(11-15)18-6-4-5-16(21)14(18)3/h4-9,15H,10-11H2,1-3H3,(H,22,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9093 kcal/mol

Physical Properties
Molecular Weight: 356.853 g/mol	logS: -4.7938	SlogP: 4.25686	Reactive groups: 0

Topological Properties
Globularity: 0.0415412	Sterimol/B1: 1.969	Sterimol/B2: 3.10774	Sterimol/B3: 4.51292
Sterimol/B4: 7.72089	Sterimol/L: 17.6424

Surface and Volume Properties
Accessible surface: 617.431	Positive charged surface: 340.082	Negative charged surface: 277.349	Volume: 343.875
Hydrophobic surface: 558.928	Hydrophilic surface: 58.503

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.