MMsINC Database Search


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MMsINC code: MMs02561459

Type: Neutral
Formula: C₂₀H₂₂ClN₃

SMILES:

Clc1cc(Nc2nc(nc3c2cccc3)C(CC)CC)ccc1C

InChI:

InChI=1/C20H22ClN3/c1-4-14(5-2)19-23-18-9-7-6-8-16(18)20(24-19)22-15-11-10-13(3)17(21)12-15/h6-12,14H,4-5H2,1-3H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8678 kcal/mol

Physical Properties
Molecular Weight: 339.87 g/mol	logS: -6.38703	SlogP: 6.23882	Reactive groups: 0

Topological Properties
Globularity: 0.17851	Sterimol/B1: 2.3777	Sterimol/B2: 3.25365	Sterimol/B3: 7.33129
Sterimol/B4: 8.61198	Sterimol/L: 14.5467

Surface and Volume Properties
Accessible surface: 601.379	Positive charged surface: 344.629	Negative charged surface: 251.91	Volume: 338.5
Hydrophobic surface: 539.251	Hydrophilic surface: 62.128

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.