MMsINC Database Search


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MMsINC code: MMs01882306

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₃

SMILES:

Clc1ccccc1C1N(N=C(C1)c1cc(OC)c(OC)cc1)C(=O)C

InChI:

InChI=1/C19H19ClN2O3/c1-12(23)22-17(14-6-4-5-7-15(14)20)11-16(21-22)13-8-9-18(24-2)19(10-13)25-3/h4-10,17H,11H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.153 kcal/mol

Physical Properties
Molecular Weight: 358.825 g/mol	logS: -4.60413	SlogP: 4.1503	Reactive groups: 0

Topological Properties
Globularity: 0.0831044	Sterimol/B1: 2.21078	Sterimol/B2: 3.54433	Sterimol/B3: 4.86935
Sterimol/B4: 8.26744	Sterimol/L: 15.9282

Surface and Volume Properties
Accessible surface: 608.486	Positive charged surface: 388.114	Negative charged surface: 220.373	Volume: 335.125
Hydrophobic surface: 548.677	Hydrophilic surface: 59.809

Pharmacophoric Properties
Hydrogen bond donors: 0	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.