MMsINC Database Search


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MMsINC code: MMs00174772

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

Oc1c2ncccc2c(cc1)CNc1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7508 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.12367	SlogP: 4.43574	Reactive groups: 0

Topological Properties
Globularity: 0.0968819	Sterimol/B1: 3.2152	Sterimol/B2: 4.46061	Sterimol/B3: 4.99524
Sterimol/B4: 5.09091	Sterimol/L: 15.6167

Surface and Volume Properties
Accessible surface: 538.321	Positive charged surface: 338.985	Negative charged surface: 196.176	Volume: 282.5
Hydrophobic surface: 452.611	Hydrophilic surface: 85.71

Pharmacophoric Properties
Hydrogen bond donors: 2	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.