MMsINC Database Search


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MMsINC code: MMs00511422

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C21H26N2O3/c1-14(2)19(20(24)22-18-12-15(3)10-11-16(18)4)23-21(25)26-13-17-8-6-5-7-9-17/h5-12,14,19H,13H2,1-4H3,(H,22,24)(H,23,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4318 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -4.9694	SlogP: 4.45934	Reactive groups: 0

Topological Properties
Globularity: 0.0438292	Sterimol/B1: 1.98918	Sterimol/B2: 3.36946	Sterimol/B3: 3.73439
Sterimol/B4: 9.64001	Sterimol/L: 18.6555

Surface and Volume Properties
Accessible surface: 664.863	Positive charged surface: 406.425	Negative charged surface: 258.439	Volume: 359.875
Hydrophobic surface: 558.714	Hydrophilic surface: 106.149

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.