MMsINC Database Search


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MMsINC code: MMs00092157

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

Oc1c(cccc1CNc1cc2c(nc1)cccc2)CC=C

InChI:

InChI=1/C19H18N2O/c1-2-6-14-8-5-9-16(19(14)22)12-20-17-11-15-7-3-4-10-18(15)21-13-17/h2-5,7-11,13,20,22H,1,6,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5589 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -4.33399	SlogP: 4.54737	Reactive groups: 0

Topological Properties
Globularity: 0.0679689	Sterimol/B1: 2.097	Sterimol/B2: 2.82603	Sterimol/B3: 4.67303
Sterimol/B4: 6.26411	Sterimol/L: 18.1013

Surface and Volume Properties
Accessible surface: 566.125	Positive charged surface: 343.454	Negative charged surface: 217.132	Volume: 298.5
Hydrophobic surface: 449.871	Hydrophilic surface: 116.254

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.