MMsINC Database Search


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MMsINC code: MMs00343481

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(CC=C)c1ccc(NC(=O)C2CC(=O)N(C2)Cc2ccccc2)cc1

InChI:

InChI=1/C21H22N2O3/c1-2-12-26-19-10-8-18(9-11-19)22-21(25)17-13-20(24)23(15-17)14-16-6-4-3-5-7-16/h2-11,17H,1,12-15H2,(H,22,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7988 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -3.7553	SlogP: 3.505	Reactive groups: 0

Topological Properties
Globularity: 0.031555	Sterimol/B1: 3.28582	Sterimol/B2: 4.16328	Sterimol/B3: 4.27437
Sterimol/B4: 4.74053	Sterimol/L: 21.7059

Surface and Volume Properties
Accessible surface: 647.549	Positive charged surface: 398.614	Negative charged surface: 248.935	Volume: 347.25
Hydrophobic surface: 503.322	Hydrophilic surface: 144.227

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.