MMsINC Database Search


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MMsINC code: MMs00497091

Type: Neutral
Formula: C₁₉H₂₂ClNO₃

SMILES:

Clc1cc(cc(OC)c1O)C1OC(c2c(N1)cccc2)(CC)CC

InChI:

InChI=1/C19H22ClNO3/c1-4-19(5-2)13-8-6-7-9-15(13)21-18(24-19)12-10-14(20)17(22)16(11-12)23-3/h6-11,18,21-22H,4-5H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6747 kcal/mol

Physical Properties
Molecular Weight: 347.842 g/mol	logS: -4.57569	SlogP: 5.6174	Reactive groups: 0

Topological Properties
Globularity: 0.13878	Sterimol/B1: 2.1469	Sterimol/B2: 4.75208	Sterimol/B3: 6.47025
Sterimol/B4: 7.04852	Sterimol/L: 13.7967

Surface and Volume Properties
Accessible surface: 574.903	Positive charged surface: 350.289	Negative charged surface: 224.614	Volume: 330.125
Hydrophobic surface: 474.254	Hydrophilic surface: 100.649

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.