MMsINC Database Search


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MMsINC code: MMs01783341

Type: Neutral
Formula: C₁₉H₂₅NO₂

SMILES:

o1cccc1C(C(C)C)CCN(Cc1ccccc1)C(=O)C

InChI:

InChI=1/C19H25NO2/c1-15(2)18(19-10-7-13-22-19)11-12-20(16(3)21)14-17-8-5-4-6-9-17/h4-10,13,15,18H,11-12,14H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8175 kcal/mol

Physical Properties
Molecular Weight: 299.414 g/mol	logS: -4.4473	SlogP: 4.7244	Reactive groups: 0

Topological Properties
Globularity: 0.185757	Sterimol/B1: 3.40232	Sterimol/B2: 3.86772	Sterimol/B3: 4.82815
Sterimol/B4: 6.70219	Sterimol/L: 14.8301

Surface and Volume Properties
Accessible surface: 567.457	Positive charged surface: 355.097	Negative charged surface: 212.36	Volume: 320.5
Hydrophobic surface: 489.744	Hydrophilic surface: 77.713

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

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.