MMsINC Database Search


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MMsINC code: MMs00829852

Type: Neutral
Formula: C₂₂H₂₀N₂O

SMILES:

O(C)c1ccc(\N=C\c2cc3c4c(n(c3cc2)CC)cccc4)cc1

InChI:

InChI=1/C22H20N2O/c1-3-24-21-7-5-4-6-19(21)20-14-16(8-13-22(20)24)15-23-17-9-11-18(25-2)12-10-17/h4-15H,3H2,1-2H3/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9474 kcal/mol

Physical Properties
Molecular Weight: 328.415 g/mol	logS: -5.7178	SlogP: 5.84	Reactive groups: 0

Topological Properties
Globularity: 0.0250279	Sterimol/B1: 2.00366	Sterimol/B2: 2.36939	Sterimol/B3: 4.49485
Sterimol/B4: 8.18716	Sterimol/L: 19.2578

Surface and Volume Properties
Accessible surface: 615.52	Positive charged surface: 385.263	Negative charged surface: 220.385	Volume: 338.875
Hydrophobic surface: 566.178	Hydrophilic surface: 49.342

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.