MMsINC Database Search


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MMsINC code: MMs03314980

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(NCc1ccccc1)Cn1c2c(cc1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.667 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -3.82265	SlogP: 3.79892	Reactive groups: 0

Topological Properties
Globularity: 0.0366862	Sterimol/B1: 2.23847	Sterimol/B2: 2.90679	Sterimol/B3: 3.46744
Sterimol/B4: 8.32	Sterimol/L: 16.6148

Surface and Volume Properties
Accessible surface: 552.692	Positive charged surface: 322.589	Negative charged surface: 224.79	Volume: 288.625
Hydrophobic surface: 509.33	Hydrophilic surface: 43.362

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.