MMsINC Database Search


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MMsINC code: MMs01015693

Type: Neutral
Formula: C₁₉H₂₁ClN₄O₂

SMILES:

Clc1cc(NC(=O)CCc2nc3cccnc3n2CCOC)ccc1C

InChI:

InChI=1/C19H21ClN4O2/c1-13-5-6-14(12-15(13)20)22-18(25)8-7-17-23-16-4-3-9-21-19(16)24(17)10-11-26-2/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9534 kcal/mol

Physical Properties
Molecular Weight: 372.856 g/mol	logS: -4.46011	SlogP: 3.87719	Reactive groups: 0

Topological Properties
Globularity: 0.0401134	Sterimol/B1: 3.24079	Sterimol/B2: 3.67267	Sterimol/B3: 4.5849
Sterimol/B4: 7.25142	Sterimol/L: 18.9547

Surface and Volume Properties
Accessible surface: 654.319	Positive charged surface: 434.198	Negative charged surface: 220.121	Volume: 352
Hydrophobic surface: 571.954	Hydrophilic surface: 82.365

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.