MMsINC Database Search


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MMsINC code: MMs01387122

Type: Neutral
Formula: C₂₁H₂₆ClNO₂

SMILES:

Clc1ccc(OCc2ccc(cc2)C(=O)NC(CCC(C)C)C)cc1

InChI:

InChI=1/C21H26ClNO2/c1-15(2)4-5-16(3)23-21(24)18-8-6-17(7-9-18)14-25-20-12-10-19(22)11-13-20/h6-13,15-16H,4-5,14H2,1-3H3,(H,23,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8522 kcal/mol

Physical Properties
Molecular Weight: 359.897 g/mol	logS: -6.48543	SlogP: 5.7399	Reactive groups: 0

Topological Properties
Globularity: 0.0410308	Sterimol/B1: 2.96305	Sterimol/B2: 4.08112	Sterimol/B3: 4.44199
Sterimol/B4: 6.26635	Sterimol/L: 21.6546

Surface and Volume Properties
Accessible surface: 682.537	Positive charged surface: 389.127	Negative charged surface: 293.41	Volume: 366.375
Hydrophobic surface: 578.494	Hydrophilic surface: 104.043

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.