MMsINC Database Search


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MMsINC code: MMs01060146

Type: Neutral
Formula: C₂₁H₂₃ClN₂O

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4803 kcal/mol

Physical Properties
Molecular Weight: 354.881 g/mol	logS: -5.21995	SlogP: 5.36604	Reactive groups: 0

Topological Properties
Globularity: 0.0528988	Sterimol/B1: 4.00863	Sterimol/B2: 4.31311	Sterimol/B3: 5.54109
Sterimol/B4: 6.91725	Sterimol/L: 17.5241

Surface and Volume Properties
Accessible surface: 633.439	Positive charged surface: 353.932	Negative charged surface: 273.421	Volume: 352.125
Hydrophobic surface: 554.942	Hydrophilic surface: 78.497

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.