MMsINC Database Search


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MMsINC code: MMs01961585

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O=C(Nc1cc(ccc1CC)-c1nc2c(nc1)cccc2)c1ccncc1

InChI:

InChI=1/C22H18N4O/c1-2-15-7-8-17(21-14-24-18-5-3-4-6-19(18)25-21)13-20(15)26-22(27)16-9-11-23-12-10-16/h3-14H,2H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.715 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -4.4668	SlogP: 4.50647	Reactive groups: 0

Topological Properties
Globularity: 0.0220972	Sterimol/B1: 2.11548	Sterimol/B2: 2.54534	Sterimol/B3: 3.62881
Sterimol/B4: 9.90676	Sterimol/L: 17.2232

Surface and Volume Properties
Accessible surface: 614.898	Positive charged surface: 385.793	Negative charged surface: 224.812	Volume: 345.375
Hydrophobic surface: 509.066	Hydrophilic surface: 105.832

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.