MMsINC Database Search


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MMsINC code: MMs01612158

Type: Neutral
Formula: C₂₀H₂₄N₂O₅

SMILES:

O(C(C(=O)NC(CCc1ccccc1)C)C)c1ccc(OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C20H24N2O5/c1-14(9-10-16-7-5-4-6-8-16)21-20(23)15(2)27-19-12-11-17(26-3)13-18(19)22(24)25/h4-8,11-15H,9-10H2,1-3H3,(H,21,23)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.807 kcal/mol

Physical Properties
Molecular Weight: 372.421 g/mol	logS: -5.134	SlogP: 3.50817	Reactive groups: 0

Topological Properties
Globularity: 0.0530668	Sterimol/B1: 2.30865	Sterimol/B2: 2.53209	Sterimol/B3: 5.74242
Sterimol/B4: 7.58437	Sterimol/L: 19.7413

Surface and Volume Properties
Accessible surface: 660.903	Positive charged surface: 396.171	Negative charged surface: 264.733	Volume: 358.5
Hydrophobic surface: 510.329	Hydrophilic surface: 150.574

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.