MMsINC Database Search


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MMsINC code: MMs01198991

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O(C)c1ccc(cc1)C(CC(=O)NCCC)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H24N2O2/c1-3-12-22-21(24)13-18(15-8-10-16(25-2)11-9-15)19-14-23-20-7-5-4-6-17(19)20/h4-11,14,18,23H,3,12-13H2,1-2H3,(H,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9319 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -3.98612	SlogP: 4.2247	Reactive groups: 0

Topological Properties
Globularity: 0.122161	Sterimol/B1: 2.72525	Sterimol/B2: 4.21591	Sterimol/B3: 4.37649
Sterimol/B4: 9.7638	Sterimol/L: 17.6357

Surface and Volume Properties
Accessible surface: 628.311	Positive charged surface: 433.101	Negative charged surface: 191.962	Volume: 344.625
Hydrophobic surface: 527.478	Hydrophilic surface: 100.833

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.