MMsINC Database Search


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MMsINC code: MMs03075068

Type: Neutral
Formula: C₂₀H₂₆ClN₅O₃

SMILES:

Clc1ccccc1Cn1c2c(nc1NCCCOC(C)C)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C20H26ClN5O3/c1-13(2)29-11-7-10-22-19-23-17-16(18(27)25(4)20(28)24(17)3)26(19)12-14-8-5-6-9-15(14)21/h5-6,8-9,13H,7,10-12H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.1891 kcal/mol

Physical Properties
Molecular Weight: 419.913 g/mol	logS: -4.58755	SlogP: 3.72	Reactive groups: 0

Topological Properties
Globularity: 0.0570341	Sterimol/B1: 2.19262	Sterimol/B2: 5.20563	Sterimol/B3: 6.19307
Sterimol/B4: 6.75086	Sterimol/L: 18.6284

Surface and Volume Properties
Accessible surface: 692.867	Positive charged surface: 503.429	Negative charged surface: 189.438	Volume: 393.5
Hydrophobic surface: 549.367	Hydrophilic surface: 143.5

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.