MMsINC Database Search


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MMsINC code: MMs00180329

Type: Neutral
Formula: C₂₀H₂₁N₃O₅

SMILES:

O1c2cc(ccc2OC1)-c1n(C)c(nc1)NCc1cc(OC)c(O)c(OC)c1

InChI:

InChI=1/C20H21N3O5/c1-23-14(13-4-5-15-16(8-13)28-11-27-15)10-22-20(23)21-9-12-6-17(25-2)19(24)18(7-12)26-3/h4-8,10,24H,9,11H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.523 kcal/mol

Physical Properties
Molecular Weight: 383.404 g/mol	logS: -4.1383	SlogP: 3.7763	Reactive groups: 0

Topological Properties
Globularity: 0.0753291	Sterimol/B1: 2.65002	Sterimol/B2: 5.77307	Sterimol/B3: 5.89408
Sterimol/B4: 5.90835	Sterimol/L: 18.909

Surface and Volume Properties
Accessible surface: 656.472	Positive charged surface: 512.841	Negative charged surface: 143.631	Volume: 354.75
Hydrophobic surface: 495.251	Hydrophilic surface: 161.221

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.