MMsINC Database Search


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MMsINC code: MMs00353067

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(CC=C)c1ccc(NC(=O)C2CC(=O)N(C2)c2ccccc2C)cc1

InChI:

InChI=1/C21H22N2O3/c1-3-12-26-18-10-8-17(9-11-18)22-21(25)16-13-20(24)23(14-16)19-7-5-4-6-15(19)2/h3-11,16H,1,12-14H2,2H3,(H,22,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.108 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -3.97173	SlogP: 3.55142	Reactive groups: 0

Topological Properties
Globularity: 0.0301624	Sterimol/B1: 3.33786	Sterimol/B2: 4.0644	Sterimol/B3: 4.86965
Sterimol/B4: 6.07747	Sterimol/L: 18.8602

Surface and Volume Properties
Accessible surface: 636.86	Positive charged surface: 375.617	Negative charged surface: 261.243	Volume: 348.125
Hydrophobic surface: 504.783	Hydrophilic surface: 132.077

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.