MMsINC Database Search


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MMsINC code: MMs01059911

Type: Neutral
Formula: C₂₁H₂₃ClN₂O

SMILES:

Clc1ccc(cc1)CCNC(=O)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C21H23ClN2O/c1-4-24-15(3)14(2)19-13-17(7-10-20(19)24)21(25)23-12-11-16-5-8-18(22)9-6-16/h5-10,13H,4,11-12H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3998 kcal/mol

Physical Properties
Molecular Weight: 354.881 g/mol	logS: -5.07965	SlogP: 5.17031	Reactive groups: 0

Topological Properties
Globularity: 0.0307648	Sterimol/B1: 2.41459	Sterimol/B2: 2.92213	Sterimol/B3: 4.43271
Sterimol/B4: 7.54015	Sterimol/L: 20.5778

Surface and Volume Properties
Accessible surface: 651.275	Positive charged surface: 359.692	Negative charged surface: 285.613	Volume: 354.25
Hydrophobic surface: 579.219	Hydrophilic surface: 72.056

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.