MMsINC Database Search


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MMsINC code: MMs00249177

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O(C)c1cc(ccc1)C(=O)N(CC1=Cc2cc(OC)ccc2NC1=O)CCO

InChI:

InChI=1/C21H22N2O5/c1-27-17-5-3-4-14(11-17)21(26)23(8-9-24)13-16-10-15-12-18(28-2)6-7-19(15)22-20(16)25/h3-7,10-12,24H,8-9,13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.815 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -3.95748	SlogP: 2.174	Reactive groups: 0

Topological Properties
Globularity: 0.108373	Sterimol/B1: 2.53865	Sterimol/B2: 3.44687	Sterimol/B3: 5.39275
Sterimol/B4: 10.1689	Sterimol/L: 17.6305

Surface and Volume Properties
Accessible surface: 631.383	Positive charged surface: 453.811	Negative charged surface: 177.573	Volume: 358.5
Hydrophobic surface: 487.8	Hydrophilic surface: 143.583

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.