MMsINC Database Search


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MMsINC code: MMs02808162

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(n1c2cc(C)c(cc2nc1)C)Cc1ccc(cc1)C

InChI:

InChI=1/C18H18N2O/c1-12-4-6-15(7-5-12)10-18(21)20-11-19-16-8-13(2)14(3)9-17(16)20/h4-9,11H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.608 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -5.33703	SlogP: 3.84443	Reactive groups: 0

Topological Properties
Globularity: 0.0433303	Sterimol/B1: 3.06219	Sterimol/B2: 3.61522	Sterimol/B3: 3.62249
Sterimol/B4: 6.49085	Sterimol/L: 16.9944

Surface and Volume Properties
Accessible surface: 541.882	Positive charged surface: 327.839	Negative charged surface: 214.044	Volume: 286.375
Hydrophobic surface: 492.738	Hydrophilic surface: 49.144

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.