MMsINC Database Search


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MMsINC code: MMs01046971

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃

SMILES:

Clc1cc(NC(=O)N2CC(Oc3c2cccc3)CC)c(OC)cc1

InChI:

InChI=1/C18H19ClN2O3/c1-3-13-11-21(15-6-4-5-7-17(15)24-13)18(22)20-14-10-12(19)8-9-16(14)23-2/h4-10,13H,3,11H2,1-2H3,(H,20,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.293 kcal/mol

Physical Properties
Molecular Weight: 346.814 g/mol	logS: -4.65893	SlogP: 4.5581	Reactive groups: 0

Topological Properties
Globularity: 0.0230645	Sterimol/B1: 2.49222	Sterimol/B2: 2.53474	Sterimol/B3: 3.74382
Sterimol/B4: 9.40366	Sterimol/L: 14.6671

Surface and Volume Properties
Accessible surface: 591.645	Positive charged surface: 366.577	Negative charged surface: 225.068	Volume: 317.625
Hydrophobic surface: 535.118	Hydrophilic surface: 56.527

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.