MMsINC Database Search


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MMsINC code: MMs02403874

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

Oc1cc(N(C)C)ccc1\C=C/c1c2c(ncc1)cccc2

InChI:

InChI=1/C19H18N2O/c1-21(2)16-10-9-15(19(22)13-16)8-7-14-11-12-20-18-6-4-3-5-17(14)18/h3-13,22H,1-2H3/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.128 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -4.09961	SlogP: 4.1768	Reactive groups: 0

Topological Properties
Globularity: 0.0829114	Sterimol/B1: 2.07093	Sterimol/B2: 2.37801	Sterimol/B3: 4.87235
Sterimol/B4: 7.59306	Sterimol/L: 14.8202

Surface and Volume Properties
Accessible surface: 525.623	Positive charged surface: 365.998	Negative charged surface: 156.363	Volume: 293.875
Hydrophobic surface: 462.299	Hydrophilic surface: 63.324

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.