MMsINC Database Search


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MMsINC code: MMs02403584

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

Oc1c2nccc(c2ccc1)\C=C/c1ccc(N(C)C)cc1

InChI:

InChI=1/C19H18N2O/c1-21(2)16-10-7-14(8-11-16)6-9-15-12-13-20-19-17(15)4-3-5-18(19)22/h3-13,22H,1-2H3/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.083 kcal/mol

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

Topological Properties
Globularity: 0.0830267	Sterimol/B1: 3.42087	Sterimol/B2: 3.98716	Sterimol/B3: 4.20703
Sterimol/B4: 5.95837	Sterimol/L: 14.8644

Surface and Volume Properties
Accessible surface: 528.416	Positive charged surface: 370.587	Negative charged surface: 154.757	Volume: 296.125
Hydrophobic surface: 462.566	Hydrophilic surface: 65.85

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.