MMsINC Database Search


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MMsINC code: MMs02802451

Type: Neutral
Formula: C₂₀H₂₃N₃O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)CN(C=O)c1n2c(nc1CC)C=CC=C2

InChI:

InChI=1/C20H23N3O4/c1-5-15-20(23-9-7-6-8-18(23)21-15)22(13-24)12-14-10-16(25-2)19(27-4)17(11-14)26-3/h6-11,13H,5,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.474 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -3.35356	SlogP: 3.39817	Reactive groups: 0

Topological Properties
Globularity: 0.161096	Sterimol/B1: 2.89113	Sterimol/B2: 3.51242	Sterimol/B3: 4.70763
Sterimol/B4: 8.17502	Sterimol/L: 15.0509

Surface and Volume Properties
Accessible surface: 608.49	Positive charged surface: 464.328	Negative charged surface: 144.162	Volume: 359.25
Hydrophobic surface: 512.459	Hydrophilic surface: 96.031

Pharmacophoric Properties
Hydrogen bond donors: 0	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.