MMsINC Database Search


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MMsINC code: MMs03474615

Type: Tautomer
Formula: C₂₀H₂₃N₃O₄

SMILES:

o1cccc1C1N(CCN(CC)CC)C(=O)C(=O)C1C(=O)c1ccncc1

InChI:

InChI=1/C20H23N3O4/c1-3-22(4-2)11-12-23-17(15-6-5-13-27-15)16(19(25)20(23)26)18(24)14-7-9-21-10-8-14/h5-10,13,16-17H,3-4,11-12H2,1-2H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7533 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -2.80668	SlogP: 2.0634	Reactive groups: 0

Topological Properties
Globularity: 0.0923297	Sterimol/B1: 2.42204	Sterimol/B2: 3.8048	Sterimol/B3: 3.96863
Sterimol/B4: 8.20349	Sterimol/L: 16.0787

Surface and Volume Properties
Accessible surface: 588.349	Positive charged surface: 407.325	Negative charged surface: 181.024	Volume: 354.5
Hydrophobic surface: 430.039	Hydrophilic surface: 158.31

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03474614
PUBCHEM-ZINC05979250