MMsINC Database Search


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MMsINC code: MMs03153842

Type: Neutral
Formula: C₂₀H₂₁Cl₂N₃

SMILES:

Clc1cc(ccc1Cl)-c1n(C)c(nc1)NCc1ccc(cc1)C(C)C

InChI:

InChI=1/C20H21Cl2N3/c1-13(2)15-6-4-14(5-7-15)11-23-20-24-12-19(25(20)3)16-8-9-17(21)18(22)10-16/h4-10,12-13H,11H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9426 kcal/mol

Physical Properties
Molecular Weight: 374.315 g/mol	logS: -7.41733	SlogP: 6.755	Reactive groups: 0

Topological Properties
Globularity: 0.0297102	Sterimol/B1: 3.16691	Sterimol/B2: 3.91062	Sterimol/B3: 4.2517
Sterimol/B4: 4.68332	Sterimol/L: 20.8971

Surface and Volume Properties
Accessible surface: 651.166	Positive charged surface: 372.392	Negative charged surface: 278.774	Volume: 357
Hydrophobic surface: 569.095	Hydrophilic surface: 82.071

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.