MMsINC Database Search


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MMsINC code: MMs01095404

Type: Tautomer
Formula: C₂₁H₂₄N₂O₄

SMILES:

O(C(=O)C1C(C(C(OCC)=O)=C(N=C1C)C)c1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C21H24N2O4/c1-5-26-20(24)17-12(3)23-13(4)18(21(25)27-6-2)19(17)15-11-22-16-10-8-7-9-14(15)16/h7-11,17,19,22H,5-6H2,1-4H3/t17-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.277 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -3.98225	SlogP: 3.7424	Reactive groups: 0

Topological Properties
Globularity: 0.294377	Sterimol/B1: 2.80407	Sterimol/B2: 4.54942	Sterimol/B3: 6.24421
Sterimol/B4: 8.18501	Sterimol/L: 12.637

Surface and Volume Properties
Accessible surface: 595.908	Positive charged surface: 389.329	Negative charged surface: 204.082	Volume: 353.75
Hydrophobic surface: 471.02	Hydrophilic surface: 124.888

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01095399
CHEMSTAR-ZINC04066754