MMsINC Database Search


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MMsINC code: MMs02099569

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

Oc1ccc(cc1)Cc1c(n(nc1C)-c1ccccc1)C

InChI:

InChI=1/C18H18N2O/c1-13-18(12-15-8-10-17(21)11-9-15)14(2)20(19-13)16-6-4-3-5-7-16/h3-11,21H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6842 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -3.60655	SlogP: 3.78551	Reactive groups: 0

Topological Properties
Globularity: 0.098031	Sterimol/B1: 2.27105	Sterimol/B2: 3.17278	Sterimol/B3: 4.27185
Sterimol/B4: 7.84561	Sterimol/L: 15.3054

Surface and Volume Properties
Accessible surface: 521.703	Positive charged surface: 301.949	Negative charged surface: 219.754	Volume: 285.75
Hydrophobic surface: 452.118	Hydrophilic surface: 69.585

Pharmacophoric Properties
Hydrogen bond donors: 1	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.