MMsINC Database Search


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MMsINC code: MMs02610275

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O(C(OC)CNc1nc(nc(c1)-c1cc(cnc1)-c1ccccc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4699 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -4.11718	SlogP: 3.54482	Reactive groups: 0

Topological Properties
Globularity: 0.023226	Sterimol/B1: 2.05461	Sterimol/B2: 3.92181	Sterimol/B3: 4.02128
Sterimol/B4: 8.81986	Sterimol/L: 19.6651

Surface and Volume Properties
Accessible surface: 650.729	Positive charged surface: 456.209	Negative charged surface: 177.868	Volume: 350.875
Hydrophobic surface: 553.624	Hydrophilic surface: 97.105

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.