MMsINC Database Search


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MMsINC code: MMs00411489

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

Oc1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)N1CCCCC1

InChI:

InChI=1/C21H22N2O3/c24-18-11-9-16(10-12-18)15-19(21(26)23-13-5-2-6-14-23)22-20(25)17-7-3-1-4-8-17/h1,3-4,7-12,15,24H,2,5-6,13-14H2,(H,22,25)/b19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.005 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.32906	SlogP: 3.1756	Reactive groups: 0

Topological Properties
Globularity: 0.113531	Sterimol/B1: 2.58762	Sterimol/B2: 3.19916	Sterimol/B3: 4.96265
Sterimol/B4: 10.1593	Sterimol/L: 14.5607

Surface and Volume Properties
Accessible surface: 608.626	Positive charged surface: 379.535	Negative charged surface: 229.091	Volume: 344
Hydrophobic surface: 508.8	Hydrophilic surface: 99.826

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.