MMsINC Database Search


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MMsINC code: MMs01189203

Type: Neutral
Formula: C₂₃H₂₈N₂O₂

SMILES:

O(CC)c1c2cc(n(c2ccc1)C(C)c1ccccc1)C(=O)NCC(C)C

InChI:

InChI=1/C23H28N2O2/c1-5-27-22-13-9-12-20-19(22)14-21(23(26)24-15-16(2)3)25(20)17(4)18-10-7-6-8-11-18/h6-14,16-17H,5,15H2,1-4H3,(H,24,26)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.495 kcal/mol

Physical Properties
Molecular Weight: 364.489 g/mol	logS: -5.07129	SlogP: 5.1306	Reactive groups: 0

Topological Properties
Globularity: 0.0677572	Sterimol/B1: 2.02611	Sterimol/B2: 3.46713	Sterimol/B3: 4.00291
Sterimol/B4: 10.749	Sterimol/L: 17.4014

Surface and Volume Properties
Accessible surface: 650.157	Positive charged surface: 414.301	Negative charged surface: 231.012	Volume: 376.375
Hydrophobic surface: 527.696	Hydrophilic surface: 122.461

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.