MMsINC Database Search


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MMsINC code: MMs01864166

Type: Neutral
Formula: C₂₁H₂₀ClN₅O

SMILES:

Clc1cc(N2CCN(CC2)c2ncnc3c4c([nH]c23)cccc4OC)ccc1

InChI:

InChI=1/C21H20ClN5O/c1-28-17-7-3-6-16-18(17)19-20(25-16)21(24-13-23-19)27-10-8-26(9-11-27)15-5-2-4-14(22)12-15/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)=186.968 kcal/mol

Physical Properties
Molecular Weight: 393.878 g/mol	logS: -5.28705	SlogP: 4.0997	Reactive groups: 0

Topological Properties
Globularity: 0.028042	Sterimol/B1: 3.00034	Sterimol/B2: 4.39428	Sterimol/B3: 4.9274
Sterimol/B4: 5.68263	Sterimol/L: 19.2852

Surface and Volume Properties
Accessible surface: 646.462	Positive charged surface: 420.752	Negative charged surface: 219.445	Volume: 361.25
Hydrophobic surface: 540.439	Hydrophilic surface: 106.023

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.