MMsINC Database Search


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MMsINC code: MMs00070288

Type: Neutral
Formula: C₂₀H₂₂ClN₃

SMILES:

Clc1ccc(cc1)Cn1nc(cc1N)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H22ClN3/c1-20(2,3)16-8-6-15(7-9-16)18-12-19(22)24(23-18)13-14-4-10-17(21)11-5-14/h4-12H,13,22H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6249 kcal/mol

Physical Properties
Molecular Weight: 339.87 g/mol	logS: -6.66402	SlogP: 5.3979	Reactive groups: 0

Topological Properties
Globularity: 0.0630904	Sterimol/B1: 3.4266	Sterimol/B2: 3.53504	Sterimol/B3: 4.8275
Sterimol/B4: 6.77324	Sterimol/L: 17.153

Surface and Volume Properties
Accessible surface: 616.068	Positive charged surface: 338.625	Negative charged surface: 277.444	Volume: 335.625
Hydrophobic surface: 491.075	Hydrophilic surface: 124.993

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.