MMsINC Database Search


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MMsINC code: MMs00477195

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₂

SMILES:

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

InChI:

InChI=1/C20H23ClN2O2/c1-12(2)18(23-19(24)15-7-9-16(21)10-8-15)20(25)22-17-11-13(3)5-6-14(17)4/h5-12,18H,1-4H3,(H,22,25)(H,23,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8052 kcal/mol

Physical Properties
Molecular Weight: 358.869 g/mol	logS: -5.62687	SlogP: 4.34994	Reactive groups: 0

Topological Properties
Globularity: 0.0563768	Sterimol/B1: 1.969	Sterimol/B2: 3.1835	Sterimol/B3: 3.97129
Sterimol/B4: 9.07431	Sterimol/L: 17.5473

Surface and Volume Properties
Accessible surface: 623.993	Positive charged surface: 330.696	Negative charged surface: 293.298	Volume: 350.125
Hydrophobic surface: 541.762	Hydrophilic surface: 82.231

Pharmacophoric Properties
Hydrogen bond donors: 2	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.