MMsINC Database Search


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MMsINC code: MMs01213978

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

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

InChI:

InChI=1/C21H24N2O2/c1-14(2)23-21(24)12-18(15-8-10-16(25-3)11-9-15)19-13-22-20-7-5-4-6-17(19)20/h4-11,13-14,18,22H,12H2,1-3H3,(H,23,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0084 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.11156	SlogP: 4.2231	Reactive groups: 0

Topological Properties
Globularity: 0.157824	Sterimol/B1: 3.04469	Sterimol/B2: 3.058	Sterimol/B3: 5.55786
Sterimol/B4: 9.52537	Sterimol/L: 16.5162

Surface and Volume Properties
Accessible surface: 627.186	Positive charged surface: 422.738	Negative charged surface: 201.974	Volume: 344.375
Hydrophobic surface: 510.793	Hydrophilic surface: 116.393

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.