MMsINC Database Search


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MMsINC code: MMs02741292

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

O(CC)c1ccc(cc1)-c1nnc(n1-c1ccc(cc1)C)-c1ccncc1

InChI:

InChI=1/C22H20N4O/c1-3-27-20-10-6-17(7-11-20)21-24-25-22(18-12-14-23-15-13-18)26(21)19-8-4-16(2)5-9-19/h4-15H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.46 kcal/mol

Physical Properties
Molecular Weight: 356.429 g/mol	logS: -6.66594	SlogP: 4.70342	Reactive groups: 0

Topological Properties
Globularity: 0.0430934	Sterimol/B1: 3.23744	Sterimol/B2: 3.76905	Sterimol/B3: 5.60049
Sterimol/B4: 6.16502	Sterimol/L: 17.676

Surface and Volume Properties
Accessible surface: 625.965	Positive charged surface: 410.801	Negative charged surface: 215.163	Volume: 352.625
Hydrophobic surface: 543.139	Hydrophilic surface: 82.826

Pharmacophoric Properties
Hydrogen bond donors: 0	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.