MMsINC Database Search


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MMsINC code: MMs01195033

Type: Neutral
Formula: C₂₃H₂₈N₂O₃

SMILES:

O(CC)c1c2cc(n(c2ccc1)Cc1cc(OC)ccc1)C(=O)NCC(C)C

InChI:

InChI=1/C23H28N2O3/c1-5-28-22-11-7-10-20-19(22)13-21(23(26)24-14-16(2)3)25(20)15-17-8-6-9-18(12-17)27-4/h6-13,16H,5,14-15H2,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0764 kcal/mol

Physical Properties
Molecular Weight: 380.488 g/mol	logS: -4.79446	SlogP: 4.7491	Reactive groups: 0

Topological Properties
Globularity: 0.103081	Sterimol/B1: 2.51487	Sterimol/B2: 2.58601	Sterimol/B3: 5.59581
Sterimol/B4: 12.2749	Sterimol/L: 17.0819

Surface and Volume Properties
Accessible surface: 697.874	Positive charged surface: 481.917	Negative charged surface: 210.563	Volume: 390.75
Hydrophobic surface: 582.456	Hydrophilic surface: 115.418

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.