MMsINC Database Search


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MMsINC code: MMs02614183

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O(C)c1ccc(cc1)-c1cc(cnc1)-c1nc(nc(NCCOC)c1)C

InChI:

InChI=1/C20H22N4O2/c1-14-23-19(11-20(24-14)22-8-9-25-2)17-10-16(12-21-13-17)15-4-6-18(26-3)7-5-15/h4-7,10-13H,8-9H2,1-3H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3168 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -4.14419	SlogP: 3.58092	Reactive groups: 0

Topological Properties
Globularity: 0.0101555	Sterimol/B1: 2.07934	Sterimol/B2: 2.58398	Sterimol/B3: 3.43794
Sterimol/B4: 8.95835	Sterimol/L: 21.2959

Surface and Volume Properties
Accessible surface: 659.119	Positive charged surface: 485.309	Negative charged surface: 157.597	Volume: 348.75
Hydrophobic surface: 557.713	Hydrophilic surface: 101.406

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.