MMsINC Database Search


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MMsINC code: MMs00120407

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

O(C(=O)c1cc(nc2c1cccc2)-c1ccccc1)C1CCCCC1

InChI:

InChI=1/C22H21NO2/c24-22(25-17-11-5-2-6-12-17)19-15-21(16-9-3-1-4-10-16)23-20-14-8-7-13-18(19)20/h1,3-4,7-10,13-15,17H,2,5-6,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1587 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -6.22147	SlogP: 5.3913	Reactive groups: 0

Topological Properties
Globularity: 0.0407696	Sterimol/B1: 2.42378	Sterimol/B2: 3.50555	Sterimol/B3: 3.71989
Sterimol/B4: 10.9466	Sterimol/L: 16.3088

Surface and Volume Properties
Accessible surface: 613.828	Positive charged surface: 371.647	Negative charged surface: 231.11	Volume: 334.625
Hydrophobic surface: 571.311	Hydrophilic surface: 42.517

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.