MMsINC Database Search


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MMsINC code: MMs01149609

Type: Neutral
Formula: C₂₄H₂₇ClN₂O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCC(C)C)-c1ccccc1C

InChI:

InChI=1/C24H27ClN2O/c1-16(2)13-14-26-24(28)21-15-23(19-9-11-20(25)12-10-19)27(18(21)4)22-8-6-5-7-17(22)3/h5-12,15-16H,13-14H2,1-4H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.877 kcal/mol

Physical Properties
Molecular Weight: 394.946 g/mol	logS: -6.85485	SlogP: 6.19044	Reactive groups: 0

Topological Properties
Globularity: 0.0584808	Sterimol/B1: 2.20961	Sterimol/B2: 3.74062	Sterimol/B3: 6.14086
Sterimol/B4: 8.69519	Sterimol/L: 18.3392

Surface and Volume Properties
Accessible surface: 683.55	Positive charged surface: 395.48	Negative charged surface: 288.071	Volume: 400.375
Hydrophobic surface: 602.395	Hydrophilic surface: 81.155

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.