MMsINC Database Search


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MMsINC code: MMs01742506

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

O=C(C)c1n2c(-c3n(CC2)c(cc3)C)c(C)c1C

InChI:

InChI=1/C15H18N2O/c1-9-5-6-13-15-11(3)10(2)14(12(4)18)17(15)8-7-16(9)13/h5-6H,7-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3929 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -1.67168	SlogP: 3.63086	Reactive groups: 0

Topological Properties
Globularity: 0.0547605	Sterimol/B1: 2.91459	Sterimol/B2: 3.49991	Sterimol/B3: 4.06738
Sterimol/B4: 5.87723	Sterimol/L: 12.8103

Surface and Volume Properties
Accessible surface: 471.642	Positive charged surface: 290.986	Negative charged surface: 180.656	Volume: 250.375
Hydrophobic surface: 429.086	Hydrophilic surface: 42.556

Pharmacophoric Properties
Hydrogen bond donors: 0	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.