MMsINC Database Search


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MMsINC code: MMs02645473

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(N(Cc1ccccc1)C)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H18N2O/c1-20(13-14-7-3-2-4-8-14)18(21)11-15-12-19-17-10-6-5-9-16(15)17/h2-10,12,19H,11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3091 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -3.54429	SlogP: 3.63537	Reactive groups: 0

Topological Properties
Globularity: 0.0974853	Sterimol/B1: 2.28342	Sterimol/B2: 2.55531	Sterimol/B3: 4.65659
Sterimol/B4: 7.43985	Sterimol/L: 14.2537

Surface and Volume Properties
Accessible surface: 529.626	Positive charged surface: 337.935	Negative charged surface: 188.422	Volume: 285.875
Hydrophobic surface: 456.252	Hydrophilic surface: 73.374

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.