MMsINC Database Search


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MMsINC code: MMs01853612

Type: Neutral
Formula: C₂₁H₂₀ClN₅

SMILES:

Clc1ccc(N2CCN(CC2)c2ncnc3c4c([nH]c23)cccc4C)cc1

InChI:

InChI=1/C21H20ClN5/c1-14-3-2-4-17-18(14)19-20(25-17)21(24-13-23-19)27-11-9-26(10-12-27)16-7-5-15(22)6-8-16/h2-8,13,25H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.13 kcal/mol

Physical Properties
Molecular Weight: 377.879 g/mol	logS: -5.71059	SlogP: 4.39952	Reactive groups: 0

Topological Properties
Globularity: 0.0296919	Sterimol/B1: 2.98715	Sterimol/B2: 3.43986	Sterimol/B3: 4.67521
Sterimol/B4: 5.99071	Sterimol/L: 19.5516

Surface and Volume Properties
Accessible surface: 620.769	Positive charged surface: 376.452	Negative charged surface: 239.03	Volume: 355
Hydrophobic surface: 532.224	Hydrophilic surface: 88.545

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.