MMsINC Database Search


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MMsINC code: MMs00880013

Type: Neutral
Formula: C₂₁H₂₀ClN₅

SMILES:

Clc1ccc(-n2ncc3c2ncnc3Nc2ccc(cc2)CCCC)cc1

InChI:

InChI=1/C21H20ClN5/c1-2-3-4-15-5-9-17(10-6-15)26-20-19-13-25-27(21(19)24-14-23-20)18-11-7-16(22)8-12-18/h5-14H,2-4H2,1H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.891 kcal/mol

Physical Properties
Molecular Weight: 377.879 g/mol	logS: -7.73828	SlogP: 5.55507	Reactive groups: 0

Topological Properties
Globularity: 0.0298145	Sterimol/B1: 2.43786	Sterimol/B2: 4.13121	Sterimol/B3: 4.7295
Sterimol/B4: 4.8487	Sterimol/L: 22.9574

Surface and Volume Properties
Accessible surface: 667.599	Positive charged surface: 402.264	Negative charged surface: 260.749	Volume: 359.5
Hydrophobic surface: 571.94	Hydrophilic surface: 95.659

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.