MMsINC Database Search


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MMsINC code: MMs00348895

Type: Tautomer
Formula: C₂₀H₂₁N₃O₄

SMILES:

O=C1C(C(=O)c2ccccc2)C(N(CCNCCO)C1=O)c1ncccc1

InChI:

InChI=1/C20H21N3O4/c24-13-11-21-10-12-23-17(15-8-4-5-9-22-15)16(19(26)20(23)27)18(25)14-6-2-1-3-7-14/h1-9,16-17,21,24H,10-13H2/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9848 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -2.22012	SlogP: 0.7105	Reactive groups: 0

Topological Properties
Globularity: 0.14105	Sterimol/B1: 3.04193	Sterimol/B2: 5.47825	Sterimol/B3: 5.48076
Sterimol/B4: 6.30366	Sterimol/L: 17.4555

Surface and Volume Properties
Accessible surface: 608.021	Positive charged surface: 403.166	Negative charged surface: 204.855	Volume: 345.875
Hydrophobic surface: 433.638	Hydrophilic surface: 174.383

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

MMs00348893
ASINEX-ZINC04535180