MMsINC Database Search


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MMsINC code: MMs02146238

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(NCCc1ccccc1)c1cc2c(nccc2)cc1

InChI:

InChI=1/C18H16N2O/c21-18(20-12-10-14-5-2-1-3-6-14)16-8-9-17-15(13-16)7-4-11-19-17/h1-9,11,13H,10,12H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3726 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -3.94892	SlogP: 3.20727	Reactive groups: 0

Topological Properties
Globularity: 0.0336579	Sterimol/B1: 3.44781	Sterimol/B2: 3.61713	Sterimol/B3: 3.61894
Sterimol/B4: 4.81945	Sterimol/L: 18.6552

Surface and Volume Properties
Accessible surface: 547.188	Positive charged surface: 322.779	Negative charged surface: 217.892	Volume: 280
Hydrophobic surface: 480.4	Hydrophilic surface: 66.788

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.