MMsINC Database Search


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MMsINC code: MMs00425817

Type: Neutral
Formula: C₁₉H₁₈Cl₂N₂O₃

SMILES:

Clc1cc(Cl)ccc1OCCN1c2c(cccc2C)C(NC(=O)C)C1=O

InChI:

InChI=1/C19H18Cl2N2O3/c1-11-4-3-5-14-17(22-12(2)24)19(25)23(18(11)14)8-9-26-16-7-6-13(20)10-15(16)21/h3-7,10,17H,8-9H2,1-2H3,(H,22,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.174 kcal/mol

Physical Properties
Molecular Weight: 393.27 g/mol	logS: -5.25708	SlogP: 4.00012	Reactive groups: 0

Topological Properties
Globularity: 0.126916	Sterimol/B1: 2.6948	Sterimol/B2: 3.33492	Sterimol/B3: 4.92043
Sterimol/B4: 8.85626	Sterimol/L: 16.7164

Surface and Volume Properties
Accessible surface: 619.901	Positive charged surface: 303.313	Negative charged surface: 316.588	Volume: 346.5
Hydrophobic surface: 552.206	Hydrophilic surface: 67.695

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.