MMsINC Database Search


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MMsINC code: MMs00116277

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

O=C(N1CCC(CC1)C)c1ccc(cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8492 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -5.12077	SlogP: 4.2257	Reactive groups: 0

Topological Properties
Globularity: 0.0640146	Sterimol/B1: 2.4171	Sterimol/B2: 2.58569	Sterimol/B3: 4.8428
Sterimol/B4: 5.9256	Sterimol/L: 17.1267

Surface and Volume Properties
Accessible surface: 541.648	Positive charged surface: 329.462	Negative charged surface: 201.194	Volume: 292.125
Hydrophobic surface: 487.067	Hydrophilic surface: 54.581

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.