MMsINC Database Search


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MMsINC code: MMs00878131

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₂

SMILES:

Clc1cc(ccc1)-c1onc(c1)C(=O)N1CC2(CC(CC1C2)(C)C)C

InChI:

InChI=1/C20H23ClN2O2/c1-19(2)9-15-10-20(3,11-19)12-23(15)18(24)16-8-17(25-22-16)13-5-4-6-14(21)7-13/h4-8,15H,9-12H2,1-3H3/t15-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.68 kcal/mol

Physical Properties
Molecular Weight: 358.869 g/mol	logS: -5.76706	SlogP: 5.0358	Reactive groups: 0

Topological Properties
Globularity: 0.0925501	Sterimol/B1: 2.48015	Sterimol/B2: 2.94858	Sterimol/B3: 5.75096
Sterimol/B4: 6.17646	Sterimol/L: 16.9995

Surface and Volume Properties
Accessible surface: 589.551	Positive charged surface: 332.171	Negative charged surface: 257.381	Volume: 341.625
Hydrophobic surface: 492.41	Hydrophilic surface: 97.141

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.