MMsINC Database Search


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MMsINC code: MMs02403875

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

Oc1cc2c(nccc2\C=C/c2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C19H18N2O/c1-21(2)16-7-4-14(5-8-16)3-6-15-11-12-20-19-10-9-17(22)13-18(15)19/h3-13,22H,1-2H3/b6-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.272 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -4.41306	SlogP: 4.1768	Reactive groups: 0

Topological Properties
Globularity: 0.0917733	Sterimol/B1: 3.77454	Sterimol/B2: 4.09036	Sterimol/B3: 4.35511
Sterimol/B4: 5.66486	Sterimol/L: 15.0722

Surface and Volume Properties
Accessible surface: 528.824	Positive charged surface: 368.839	Negative charged surface: 157.482	Volume: 295.75
Hydrophobic surface: 457.399	Hydrophilic surface: 71.425

Pharmacophoric Properties
Hydrogen bond donors: 1	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.