MMsINC Database Search


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MMsINC code: MMs01067711

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C)c1ccc(cc1)C(=O)CCC(=O)NCCc1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4756 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -3.79585	SlogP: 3.49827	Reactive groups: 0

Topological Properties
Globularity: 0.0392072	Sterimol/B1: 2.18387	Sterimol/B2: 3.3683	Sterimol/B3: 5.01149
Sterimol/B4: 6.50079	Sterimol/L: 21.2093

Surface and Volume Properties
Accessible surface: 662.043	Positive charged surface: 435.589	Negative charged surface: 221.631	Volume: 346.125
Hydrophobic surface: 524.881	Hydrophilic surface: 137.162

Pharmacophoric Properties
Hydrogen bond donors: 2	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.