MMsINC Database Search


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MMsINC code: MMs01556665

Type: Neutral
Formula: C₂₀H₂₁N₃O₇

SMILES:

O1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(OCC(=O)Nc1cc(OC)ccc1)=O

InChI:

InChI=1/C20H21N3O7/c1-28-16-4-2-3-15(12-16)21-19(24)13-30-20(25)14-5-6-17(18(11-14)23(26)27)22-7-9-29-10-8-22/h2-6,11-12H,7-10,13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.31 kcal/mol

Physical Properties
Molecular Weight: 415.402 g/mol	logS: -4.82254	SlogP: 2.2355	Reactive groups: 0

Topological Properties
Globularity: 0.0251357	Sterimol/B1: 2.97207	Sterimol/B2: 3.19815	Sterimol/B3: 4.25108
Sterimol/B4: 6.57302	Sterimol/L: 21.5898

Surface and Volume Properties
Accessible surface: 685.256	Positive charged surface: 456.698	Negative charged surface: 228.558	Volume: 368.875
Hydrophobic surface: 499.654	Hydrophilic surface: 185.602

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.