MMsINC Database Search


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MMsINC code: MMs01920435

Type: Neutral
Formula: C₂₁H₂₀ClN₅

SMILES:

Clc1cc(N2CCN(CC2)c2ncnc3c2[nH]c2c3cccc2)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.057 kcal/mol

Physical Properties
Molecular Weight: 377.879 g/mol	logS: -5.39714	SlogP: 4.39952	Reactive groups: 0

Topological Properties
Globularity: 0.0661252	Sterimol/B1: 2.33957	Sterimol/B2: 4.88597	Sterimol/B3: 5.68162
Sterimol/B4: 6.69218	Sterimol/L: 18.166

Surface and Volume Properties
Accessible surface: 622.794	Positive charged surface: 374.805	Negative charged surface: 242.621	Volume: 355
Hydrophobic surface: 526.966	Hydrophilic surface: 95.828

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.