MMsINC Database Search


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MMsINC code: MMs00807784

Type: Tautomer
Formula: C₂₁H₂₀N₂O₅

SMILES:

OC1=C(C(=O)c2ccc([N+](=O)[O-])cc2)C(N(CCCC)C1=O)c1ccccc1

InChI:

InChI=1/C21H20N2O5/c1-2-3-13-22-18(14-7-5-4-6-8-14)17(20(25)21(22)26)19(24)15-9-11-16(12-10-15)23(27)28/h4-12,18,25H,2-3,13H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5461 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -5.69703	SlogP: 4.0687	Reactive groups: 1

Topological Properties
Globularity: 0.246551	Sterimol/B1: 2.40836	Sterimol/B2: 3.93276	Sterimol/B3: 6.89086
Sterimol/B4: 9.75403	Sterimol/L: 15.4914

Surface and Volume Properties
Accessible surface: 635.888	Positive charged surface: 334.355	Negative charged surface: 301.533	Volume: 353.875
Hydrophobic surface: 425.869	Hydrophilic surface: 210.019

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs00807783
CHEMBRIDGE-ZINC04870705