MMsINC Database Search


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MMsINC code: MMs02970775

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O(C(OC)CNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccccc1)C

InChI:

InChI=1/C22H22N4O2/c1-27-19(28-2)13-23-21-20-18(16-9-5-3-6-10-16)14-26(22(20)25-15-24-21)17-11-7-4-8-12-17/h3-12,14-15,19H,13H2,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.88 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -6.23268	SlogP: 4.1183	Reactive groups: 0

Topological Properties
Globularity: 0.065458	Sterimol/B1: 2.44579	Sterimol/B2: 5.40406	Sterimol/B3: 5.53084
Sterimol/B4: 6.30407	Sterimol/L: 17.2298

Surface and Volume Properties
Accessible surface: 631.01	Positive charged surface: 446.094	Negative charged surface: 180.621	Volume: 370.125
Hydrophobic surface: 552.189	Hydrophilic surface: 78.821

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.