MMsINC Database Search


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MMsINC code: MMs01060164

Type: Neutral
Formula: C₂₀H₂₁ClN₂O

SMILES:

Clc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)NCC)c(C)c1C

InChI:

InChI=1/C20H21ClN2O/c1-4-22-20(24)16-7-10-19-18(11-16)13(2)14(3)23(19)12-15-5-8-17(21)9-6-15/h5-11H,4,12H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4161 kcal/mol

Physical Properties
Molecular Weight: 340.854 g/mol	logS: -5.01818	SlogP: 4.97594	Reactive groups: 0

Topological Properties
Globularity: 0.0671275	Sterimol/B1: 3.7657	Sterimol/B2: 4.54456	Sterimol/B3: 4.78147
Sterimol/B4: 7.47457	Sterimol/L: 16.5868

Surface and Volume Properties
Accessible surface: 606.123	Positive charged surface: 331.679	Negative charged surface: 269.114	Volume: 336.625
Hydrophobic surface: 523.708	Hydrophilic surface: 82.415

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.