MMsINC Database Search


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MMsINC code: MMs00776589

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

OC1(CCN(CC1C(O)c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C19H23NO2/c1-20-13-12-19(22,16-10-6-3-7-11-16)17(14-20)18(21)15-8-4-2-5-9-15/h2-11,17-18,21-22H,12-14H2,1H3/t17-,18+,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2915 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -3.04609	SlogP: 2.9665	Reactive groups: 0

Topological Properties
Globularity: 0.167599	Sterimol/B1: 2.15232	Sterimol/B2: 3.70433	Sterimol/B3: 3.92493
Sterimol/B4: 9.1099	Sterimol/L: 13.1098

Surface and Volume Properties
Accessible surface: 507.227	Positive charged surface: 344.121	Negative charged surface: 163.105	Volume: 302.875
Hydrophobic surface: 461.642	Hydrophilic surface: 45.585

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.