MMsINC Database Search


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MMsINC code: MMs02350035

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C1N(CC2C1Nc1c(C2)cccc1)Cc1ccccc1

InChI:

InChI=1/C18H18N2O/c21-18-17-15(10-14-8-4-5-9-16(14)19-17)12-20(18)11-13-6-2-1-3-7-13/h1-9,15,17,19H,10-12H2/t15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5621 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -3.42486	SlogP: 2.94817	Reactive groups: 0

Topological Properties
Globularity: 0.0780307	Sterimol/B1: 2.27671	Sterimol/B2: 3.82329	Sterimol/B3: 4.15872
Sterimol/B4: 5.30499	Sterimol/L: 15.6441

Surface and Volume Properties
Accessible surface: 516.056	Positive charged surface: 325.273	Negative charged surface: 190.783	Volume: 279.625
Hydrophobic surface: 455.753	Hydrophilic surface: 60.303

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.