MMsINC Database Search


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MMsINC code: MMs02691346

Type: Neutral
Formula: C₂₂H₂₃NO₂

SMILES:

O(Cc1cc(ccc1)C(=O)NCC(C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H23NO2/c1-16(2)14-23-22(24)20-9-5-6-17(12-20)15-25-21-11-10-18-7-3-4-8-19(18)13-21/h3-13,16H,14-15H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8903 kcal/mol

Physical Properties
Molecular Weight: 333.431 g/mol	logS: -5.95792	SlogP: 5.071	Reactive groups: 0

Topological Properties
Globularity: 0.0378364	Sterimol/B1: 3.52352	Sterimol/B2: 3.95007	Sterimol/B3: 4.27682
Sterimol/B4: 4.8935	Sterimol/L: 21.1644

Surface and Volume Properties
Accessible surface: 642.486	Positive charged surface: 380.418	Negative charged surface: 252.336	Volume: 346.375
Hydrophobic surface: 551.664	Hydrophilic surface: 90.822

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.