MMsINC Database Search


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MMsINC code: MMs00525967

Type: Neutral
Formula: C₁₅H₁₉NO

SMILES:

O=C1NC(Cc2c1cc1CCCCc1c2)(C)C

InChI:

InChI=1/C15H19NO/c1-15(2)9-12-7-10-5-3-4-6-11(10)8-13(12)14(17)16-15/h7-8H,3-6,9H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7009 kcal/mol

Physical Properties
Molecular Weight: 229.323 g/mol	logS: -4.24554	SlogP: 2.62981	Reactive groups: 0

Topological Properties
Globularity: 0.080751	Sterimol/B1: 2.88498	Sterimol/B2: 3.31126	Sterimol/B3: 3.88875
Sterimol/B4: 5.35852	Sterimol/L: 13.4153

Surface and Volume Properties
Accessible surface: 443.879	Positive charged surface: 311.446	Negative charged surface: 132.433	Volume: 238.375
Hydrophobic surface: 346.66	Hydrophilic surface: 97.219

Pharmacophoric Properties
Hydrogen bond donors: 1	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.