MMsINC Database Search


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MMsINC code: MMs00800079

Type: Neutral
Formula: C₁₉H₂₉ClN₂O₂

SMILES:

Clc1ccc(OC(C(=O)NC2CC(NC(C2)(C)C)(C)C)C)cc1C

InChI:

InChI=1/C19H29ClN2O2/c1-12-9-15(7-8-16(12)20)24-13(2)17(23)21-14-10-18(3,4)22-19(5,6)11-14/h7-9,13-14,22H,10-11H2,1-6H3,(H,21,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4479 kcal/mol

Physical Properties
Molecular Weight: 352.906 g/mol	logS: -4.45796	SlogP: 3.84112	Reactive groups: 0

Topological Properties
Globularity: 0.08988	Sterimol/B1: 2.40123	Sterimol/B2: 3.6207	Sterimol/B3: 5.54435
Sterimol/B4: 5.67729	Sterimol/L: 18.0839

Surface and Volume Properties
Accessible surface: 630.915	Positive charged surface: 388.023	Negative charged surface: 242.891	Volume: 354.875
Hydrophobic surface: 498.7	Hydrophilic surface: 132.215

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00800080
CHEMBRIDGE-ZINC04842730