MMsINC Database Search


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MMsINC code: MMs01071987

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(Nc1ccccc1C)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C18H18N2O/c1-11-6-4-5-7-16(11)20-18(21)14-8-9-17-15(10-14)12(2)13(3)19-17/h4-10,19H,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8509 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.2791	SlogP: 4.34546	Reactive groups: 0

Topological Properties
Globularity: 0.0152571	Sterimol/B1: 2.42459	Sterimol/B2: 2.56316	Sterimol/B3: 3.1752
Sterimol/B4: 6.62696	Sterimol/L: 16.7903

Surface and Volume Properties
Accessible surface: 535.306	Positive charged surface: 309.738	Negative charged surface: 219.889	Volume: 283.75
Hydrophobic surface: 476.185	Hydrophilic surface: 59.121

Pharmacophoric Properties
Hydrogen bond donors: 2	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.