MMsINC Database Search


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MMsINC code: MMs00257364

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C(=O)C(NC(=O)c1ccc(cc1)C)Cc1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C21H22N2O3/c1-3-26-21(25)19(23-20(24)15-10-8-14(2)9-11-15)12-16-13-22-18-7-5-4-6-17(16)18/h4-11,13,19,22H,3,12H2,1-2H3,(H,23,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3036 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.85958	SlogP: 3.38049	Reactive groups: 0

Topological Properties
Globularity: 0.0976817	Sterimol/B1: 3.10498	Sterimol/B2: 3.31149	Sterimol/B3: 4.13362
Sterimol/B4: 8.65181	Sterimol/L: 16.1996

Surface and Volume Properties
Accessible surface: 622.106	Positive charged surface: 381.628	Negative charged surface: 237.867	Volume: 347.625
Hydrophobic surface: 494.823	Hydrophilic surface: 127.283

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.