MMsINC Database Search


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MMsINC code: MMs00836189

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

O=C1CCCc2n(c(cc12)-c1ccccc1)-c1cccnc1

InChI:

InChI=1/C19H16N2O/c22-19-10-4-9-17-16(19)12-18(14-6-2-1-3-7-14)21(17)15-8-5-11-20-13-15/h1-3,5-8,11-13H,4,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2596 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -3.4084	SlogP: 4.05827	Reactive groups: 0

Topological Properties
Globularity: 0.0760012	Sterimol/B1: 3.3016	Sterimol/B2: 3.45884	Sterimol/B3: 3.59252
Sterimol/B4: 7.88046	Sterimol/L: 13.8979

Surface and Volume Properties
Accessible surface: 511.027	Positive charged surface: 317.845	Negative charged surface: 193.182	Volume: 285.75
Hydrophobic surface: 444.781	Hydrophilic surface: 66.246

Pharmacophoric Properties
Hydrogen bond donors: 0	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.