MMsINC Database Search


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MMsINC code: MMs01165894

Type: Neutral
Formula: C₂₄H₂₇ClN₂O₃

SMILES:

Clc1ccccc1Cn1cccc1CN(C(=O)c1ccc(OC)cc1)CCCOC

InChI:

InChI=1/C24H27ClN2O3/c1-29-16-6-15-27(24(28)19-10-12-22(30-2)13-11-19)18-21-8-5-14-26(21)17-20-7-3-4-9-23(20)25/h3-5,7-14H,6,15-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=275.476 kcal/mol

Physical Properties
Molecular Weight: 426.944 g/mol	logS: -4.58005	SlogP: 5.4101	Reactive groups: 0

Topological Properties
Globularity: 0.0779898	Sterimol/B1: 2.17352	Sterimol/B2: 3.65951	Sterimol/B3: 4.14311
Sterimol/B4: 10.8953	Sterimol/L: 18.0063

Surface and Volume Properties
Accessible surface: 687.393	Positive charged surface: 442.966	Negative charged surface: 244.428	Volume: 410.875
Hydrophobic surface: 616.888	Hydrophilic surface: 70.505

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.