MMsINC Database Search


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MMsINC code: MMs01259969

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(N1CCc2c1cccc2)Cc1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3486 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -3.78412	SlogP: 3.29964	Reactive groups: 0

Topological Properties
Globularity: 0.12794	Sterimol/B1: 3.03957	Sterimol/B2: 3.85807	Sterimol/B3: 5.09118
Sterimol/B4: 6.17609	Sterimol/L: 14.9929

Surface and Volume Properties
Accessible surface: 512.64	Positive charged surface: 307.197	Negative charged surface: 201.659	Volume: 274
Hydrophobic surface: 439.007	Hydrophilic surface: 73.633

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.