MMsINC Database Search


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MMsINC code: MMs00200942

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₃

SMILES:

Clc1cc(C(NC(=O)CC)c2ccc(OC)cc2)c(O)c2ncccc12

InChI:

InChI=1/C20H19ClN2O3/c1-3-17(24)23-18(12-6-8-13(26-2)9-7-12)15-11-16(21)14-5-4-10-22-19(14)20(15)25/h4-11,18,25H,3H2,1-2H3,(H,23,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6123 kcal/mol

Physical Properties
Molecular Weight: 370.836 g/mol	logS: -4.5193	SlogP: 4.3135	Reactive groups: 0

Topological Properties
Globularity: 0.208997	Sterimol/B1: 2.43028	Sterimol/B2: 4.10249	Sterimol/B3: 5.49816
Sterimol/B4: 11.0578	Sterimol/L: 14.9629

Surface and Volume Properties
Accessible surface: 622.85	Positive charged surface: 386.186	Negative charged surface: 230.966	Volume: 342.125
Hydrophobic surface: 509.378	Hydrophilic surface: 113.472

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.