MMsINC Database Search


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MMsINC code: MMs00867934

Type: Neutral
Formula: C₂₀H₁₉Cl₂N₃O

SMILES:

Clc1cc(Cl)ccc1-c1nc(N2CC(OC(C2)C)C)c2c(n1)cccc2

InChI:

InChI=1/C20H19Cl2N3O/c1-12-10-25(11-13(2)26-12)20-16-5-3-4-6-18(16)23-19(24-20)15-8-7-14(21)9-17(15)22/h3-9,12-13H,10-11H2,1-2H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.201 kcal/mol

Physical Properties
Molecular Weight: 388.298 g/mol	logS: -7.47323	SlogP: 5.2172	Reactive groups: 0

Topological Properties
Globularity: 0.119109	Sterimol/B1: 2.45882	Sterimol/B2: 2.61923	Sterimol/B3: 5.90376
Sterimol/B4: 9.84717	Sterimol/L: 15.5202

Surface and Volume Properties
Accessible surface: 605.221	Positive charged surface: 322.951	Negative charged surface: 272.011	Volume: 351.25
Hydrophobic surface: 521.651	Hydrophilic surface: 83.57

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.