MMsINC Database Search


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MMsINC code: MMs02738465

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(C)c1ccc(cc1)C(NC(=O)CC(C)C)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C22H24N2O3/c1-14(2)13-19(25)24-20(16-6-9-17(27-3)10-7-16)18-11-8-15-5-4-12-23-21(15)22(18)26/h4-12,14,20,26H,13H2,1-3H3,(H,24,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4371 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -4.81545	SlogP: 4.2962	Reactive groups: 0

Topological Properties
Globularity: 0.158481	Sterimol/B1: 3.56974	Sterimol/B2: 3.94077	Sterimol/B3: 4.47398
Sterimol/B4: 10.6303	Sterimol/L: 15.9034

Surface and Volume Properties
Accessible surface: 643.773	Positive charged surface: 445.189	Negative charged surface: 192.831	Volume: 360.875
Hydrophobic surface: 520.612	Hydrophilic surface: 123.161

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.