MMsINC Database Search


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MMsINC code: MMs02323797

Type: Neutral
Formula: C₂₃H₂₄N₂O₂

SMILES:

O(C(=O)C(C)(c1[nH]c2c(cccc2)c1C)c1[nH]c2c(cccc2)c1C)CC

InChI:

InChI=1/C23H24N2O2/c1-5-27-22(26)23(4,20-14(2)16-10-6-8-12-18(16)24-20)21-15(3)17-11-7-9-13-19(17)25-21/h6-13,24-25H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0293 kcal/mol

Physical Properties
Molecular Weight: 360.457 g/mol	logS: -5.2061	SlogP: 5.13514	Reactive groups: 0

Topological Properties
Globularity: 0.278764	Sterimol/B1: 2.53266	Sterimol/B2: 2.56508	Sterimol/B3: 6.64646
Sterimol/B4: 9.12418	Sterimol/L: 15.2891

Surface and Volume Properties
Accessible surface: 623.559	Positive charged surface: 365.255	Negative charged surface: 247.45	Volume: 362.375
Hydrophobic surface: 556.993	Hydrophilic surface: 66.566

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.