MMsINC Database Search


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MMsINC code: MMs00415384

Type: Neutral
Formula: C₁₉H₂₁ClN₆O₂

SMILES:

Clc1ccccc1Cn1nnc2c1ncnc2N1CCC(CC1)C(OCC)=O

InChI:

InChI=1/C19H21ClN6O2/c1-2-28-19(27)13-7-9-25(10-8-13)17-16-18(22-12-21-17)26(24-23-16)11-14-5-3-4-6-15(14)20/h3-6,12-13H,2,7-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.242 kcal/mol

Physical Properties
Molecular Weight: 400.87 g/mol	logS: -4.50313	SlogP: 2.9689	Reactive groups: 0

Topological Properties
Globularity: 0.0563719	Sterimol/B1: 2.56137	Sterimol/B2: 3.98547	Sterimol/B3: 4.32454
Sterimol/B4: 7.89158	Sterimol/L: 18.5111

Surface and Volume Properties
Accessible surface: 649.902	Positive charged surface: 434.756	Negative charged surface: 215.146	Volume: 359.125
Hydrophobic surface: 487.194	Hydrophilic surface: 162.708

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.