MMsINC Database Search


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MMsINC code: MMs01005824

Type: Neutral
Formula: C₂₀H₂₂N₄O₃

SMILES:

O1CCOc2c1cc(NC(=O)CCc1nc3cccnc3n1CCC)cc2

InChI:

InChI=1/C20H22N4O3/c1-2-10-24-18(23-15-4-3-9-21-20(15)24)7-8-19(25)22-14-5-6-16-17(13-14)27-12-11-26-16/h3-6,9,13H,2,7-8,10-12H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1003 kcal/mol

Physical Properties
Molecular Weight: 366.421 g/mol	logS: -4.20129	SlogP: 3.45017	Reactive groups: 0

Topological Properties
Globularity: 0.0268271	Sterimol/B1: 2.24808	Sterimol/B2: 2.78344	Sterimol/B3: 3.64533
Sterimol/B4: 9.11091	Sterimol/L: 20.0705

Surface and Volume Properties
Accessible surface: 650.043	Positive charged surface: 473.854	Negative charged surface: 176.189	Volume: 348.5
Hydrophobic surface: 533.063	Hydrophilic surface: 116.98

Pharmacophoric Properties
Hydrogen bond donors: 1	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.