MMsINC Database Search


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MMsINC code: MMs00756869

Type: Neutral
Formula: C₁₉H₂₅NO₂

SMILES:

O(C)c1ccc(cc1)C(=O)NCC12CC3CC(C1)CC(C2)C3

InChI:

InChI=1/C19H25NO2/c1-22-17-4-2-16(3-5-17)18(21)20-12-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15H,6-12H2,1H3,(H,20,21)/t13-,14+,15-,19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7187 kcal/mol

Physical Properties
Molecular Weight: 299.414 g/mol	logS: -5.29911	SlogP: 3.6414	Reactive groups: 0

Topological Properties
Globularity: 0.0683649	Sterimol/B1: 2.36438	Sterimol/B2: 3.62298	Sterimol/B3: 3.62574
Sterimol/B4: 6.84458	Sterimol/L: 16.0349

Surface and Volume Properties
Accessible surface: 539.052	Positive charged surface: 401.89	Negative charged surface: 137.162	Volume: 305.75
Hydrophobic surface: 492.68	Hydrophilic surface: 46.372

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.