MMsINC Database Search


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MMsINC code: MMs01972810

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

Oc1cc(Nc2cc(nc3c2cc(cc3C)C)C)ccc1

InChI:

InChI=1/C18H18N2O/c1-11-7-12(2)18-16(8-11)17(9-13(3)19-18)20-14-5-4-6-15(21)10-14/h4-10,21H,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5644 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.17957	SlogP: 4.60926	Reactive groups: 0

Topological Properties
Globularity: 0.0533425	Sterimol/B1: 2.22005	Sterimol/B2: 3.33269	Sterimol/B3: 3.41709
Sterimol/B4: 8.8023	Sterimol/L: 14.4447

Surface and Volume Properties
Accessible surface: 534.087	Positive charged surface: 331.516	Negative charged surface: 197.476	Volume: 284.125
Hydrophobic surface: 461.153	Hydrophilic surface: 72.934

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

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Ions/Tautomers related molecules: no related molecules available.