MMsINC Database Search


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MMsINC code: MMs02691343

Type: Neutral
Formula: C₂₂H₂₃NO₂

SMILES:

O(Cc1ccc(cc1)C(=O)NCC(C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H23NO2/c1-16(2)14-23-22(24)19-12-10-17(11-13-19)15-25-21-9-5-7-18-6-3-4-8-20(18)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)=82.9828 kcal/mol

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

Topological Properties
Globularity: 0.042913	Sterimol/B1: 2.3506	Sterimol/B2: 3.41118	Sterimol/B3: 5.21484
Sterimol/B4: 5.9286	Sterimol/L: 19.656

Surface and Volume Properties
Accessible surface: 639.122	Positive charged surface: 380.475	Negative charged surface: 248.73	Volume: 345.625
Hydrophobic surface: 551.114	Hydrophilic surface: 88.008

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.