MMsINC Database Search


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MMsINC code: MMs02825063

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C1N(c2ccc(cc2C)C)C(=Nc2c1cccc2C)C

InChI:

InChI=1/C18H18N2O/c1-11-8-9-16(13(3)10-11)20-14(4)19-17-12(2)6-5-7-15(17)18(20)21/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7558 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.71154	SlogP: 4.32216	Reactive groups: 0

Topological Properties
Globularity: 0.107504	Sterimol/B1: 3.57287	Sterimol/B2: 4.45431	Sterimol/B3: 4.82617
Sterimol/B4: 4.94333	Sterimol/L: 15.1269

Surface and Volume Properties
Accessible surface: 516.342	Positive charged surface: 306.085	Negative charged surface: 210.257	Volume: 283.5
Hydrophobic surface: 484.867	Hydrophilic surface: 31.475

Pharmacophoric Properties
Hydrogen bond donors: 0	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.