MMsINC Database Search


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MMsINC code: MMs02222597

Type: Neutral
Formula: C₁₅H₁₉NO

SMILES:

O=C(C1(NC)C2CC(C1)CC2)c1ccccc1

InChI:

InChI=1/C15H19NO/c1-16-15(10-11-7-8-13(15)9-11)14(17)12-5-3-2-4-6-12/h2-6,11,13,16H,7-10H2,1H3/t11-,13+,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.109 kcal/mol

Physical Properties
Molecular Weight: 229.323 g/mol	logS: -3.0276	SlogP: 2.6475	Reactive groups: 0

Topological Properties
Globularity: 0.214858	Sterimol/B1: 2.24898	Sterimol/B2: 3.61448	Sterimol/B3: 4.27954
Sterimol/B4: 6.52405	Sterimol/L: 12.7599

Surface and Volume Properties
Accessible surface: 438.6	Positive charged surface: 298.414	Negative charged surface: 140.186	Volume: 241.25
Hydrophobic surface: 409.069	Hydrophilic surface: 29.531

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.