MMsINC Database Search


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MMsINC code: MMs00914178

Type: Neutral
Formula: C₁₉H₂₂ClNO

SMILES:

Clc1cc(N2Cc3cc(ccc3OC2)C(C)(C)C)ccc1C

InChI:

InChI=1/C19H22ClNO/c1-13-5-7-16(10-17(13)20)21-11-14-9-15(19(2,3)4)6-8-18(14)22-12-21/h5-10H,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.873 kcal/mol

Physical Properties
Molecular Weight: 315.844 g/mol	logS: -5.89925	SlogP: 5.56882	Reactive groups: 0

Topological Properties
Globularity: 0.0370045	Sterimol/B1: 3.49296	Sterimol/B2: 3.74527	Sterimol/B3: 3.95973
Sterimol/B4: 6.13716	Sterimol/L: 16.9941

Surface and Volume Properties
Accessible surface: 564.304	Positive charged surface: 330.967	Negative charged surface: 233.337	Volume: 313.625
Hydrophobic surface: 482.547	Hydrophilic surface: 81.757

Pharmacophoric Properties
Hydrogen bond donors: 0	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.