MMsINC Database Search


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MMsINC code: MMs01785056

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O(C)c1c2c(C3N(CCc4c3[nH]c3c4cc(OC)cc3)C2=O)ccc1OC

InChI:

InChI=1/C21H20N2O4/c1-25-11-4-6-15-14(10-11)12-8-9-23-19(18(12)22-15)13-5-7-16(26-2)20(27-3)17(13)21(23)24/h4-7,10,19,22H,8-9H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.903 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -4.09315	SlogP: 3.39047	Reactive groups: 0

Topological Properties
Globularity: 0.0935016	Sterimol/B1: 2.9192	Sterimol/B2: 3.78078	Sterimol/B3: 5.41006
Sterimol/B4: 6.815	Sterimol/L: 17.2237

Surface and Volume Properties
Accessible surface: 600.71	Positive charged surface: 452.782	Negative charged surface: 141.556	Volume: 338.25
Hydrophobic surface: 527.904	Hydrophilic surface: 72.806

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.