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MMsINC code: MMs01658446

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C(=O)c1c2c([nH]c1)cccc2)CC(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C21H22N2O3/c1-15(11-12-16-7-3-2-4-8-16)23-20(24)14-26-21(25)18-13-22-19-10-6-5-9-17(18)19/h2-10,13,15,22H,11-12,14H2,1H3,(H,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2085 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.58743	SlogP: 3.46217	Reactive groups: 0

Topological Properties
Globularity: 0.03764	Sterimol/B1: 2.18019	Sterimol/B2: 2.48978	Sterimol/B3: 4.85578
Sterimol/B4: 7.82054	Sterimol/L: 21.0822

Surface and Volume Properties
Accessible surface: 659.313	Positive charged surface: 390.308	Negative charged surface: 263.044	Volume: 348.75
Hydrophobic surface: 516.093	Hydrophilic surface: 143.22

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.