MMsINC Database Search


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MMsINC code: MMs01863621

Type: Neutral
Formula: C₂₂H₂₂ClN₅O

SMILES:

Clc1ccc(N2CCN(CC2)c2ncnc3c2[nH]c2c3cc(OCC)cc2)cc1

InChI:

InChI=1/C22H22ClN5O/c1-2-29-17-7-8-19-18(13-17)20-21(26-19)22(25-14-24-20)28-11-9-27(10-12-28)16-5-3-15(23)4-6-16/h3-8,13-14,26H,2,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.894 kcal/mol

Physical Properties
Molecular Weight: 407.905 g/mol	logS: -5.61426	SlogP: 4.4898	Reactive groups: 0

Topological Properties
Globularity: 0.0210079	Sterimol/B1: 3.22615	Sterimol/B2: 3.24394	Sterimol/B3: 3.71439
Sterimol/B4: 7.20542	Sterimol/L: 22.2907

Surface and Volume Properties
Accessible surface: 671.485	Positive charged surface: 422.698	Negative charged surface: 243.252	Volume: 379.25
Hydrophobic surface: 541.061	Hydrophilic surface: 130.424

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.