MMsINC Database Search


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MMsINC code: MMs00087398

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O1CCC(CC1)(C(=O)Nc1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C19H21NO2/c1-15-7-9-17(10-8-15)20-18(21)19(11-13-22-14-12-19)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9884 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -4.3344	SlogP: 3.68192	Reactive groups: 0

Topological Properties
Globularity: 0.15188	Sterimol/B1: 2.99195	Sterimol/B2: 4.75533	Sterimol/B3: 5.20004
Sterimol/B4: 5.74869	Sterimol/L: 14.1499

Surface and Volume Properties
Accessible surface: 534.05	Positive charged surface: 338.49	Negative charged surface: 195.56	Volume: 300.125
Hydrophobic surface: 504.965	Hydrophilic surface: 29.085

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.