MMsINC Database Search


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MMsINC code: MMs00454099

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C1N2CCCc3c2c(ccc3)C(Nc2ccccc2)=C1

InChI:

InChI=1/C18H16N2O/c21-17-12-16(19-14-8-2-1-3-9-14)15-10-4-6-13-7-5-11-20(17)18(13)15/h1-4,6,8-10,12,19H,5,7,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7293 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.15119	SlogP: 3.43237	Reactive groups: 0

Topological Properties
Globularity: 0.0925707	Sterimol/B1: 2.84238	Sterimol/B2: 4.0423	Sterimol/B3: 4.17009
Sterimol/B4: 5.84475	Sterimol/L: 14.4172

Surface and Volume Properties
Accessible surface: 491.561	Positive charged surface: 311.037	Negative charged surface: 180.525	Volume: 269.375
Hydrophobic surface: 430.145	Hydrophilic surface: 61.416

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.