MMsINC Database Search


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MMsINC code: MMs03326455

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

O=C(N1CCC(CC1)c1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C19H21NO/c1-15-6-5-9-18(14-15)19(21)20-12-10-17(11-13-20)16-7-3-2-4-8-16/h2-9,14,17H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5923 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -4.15525	SlogP: 4.01482	Reactive groups: 0

Topological Properties
Globularity: 0.114902	Sterimol/B1: 2.6645	Sterimol/B2: 3.51578	Sterimol/B3: 4.72851
Sterimol/B4: 6.5211	Sterimol/L: 15.8528

Surface and Volume Properties
Accessible surface: 542.689	Positive charged surface: 343.77	Negative charged surface: 198.919	Volume: 293.75
Hydrophobic surface: 508.411	Hydrophilic surface: 34.278

Pharmacophoric Properties
Hydrogen bond donors: 0	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.