MMsINC Database Search


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MMsINC code: MMs02020888

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O=C(NCc1cc2c3CCCCc3[nH]c2cc1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C20H19N3O3/c24-20(15-6-2-4-8-19(15)23(25)26)21-12-13-9-10-18-16(11-13)14-5-1-3-7-17(14)22-18/h2,4,6,8-11,22H,1,3,5,7,12H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3436 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -5.46785	SlogP: 4.15124	Reactive groups: 0

Topological Properties
Globularity: 0.0887735	Sterimol/B1: 2.34259	Sterimol/B2: 4.84092	Sterimol/B3: 5.32002
Sterimol/B4: 6.01563	Sterimol/L: 16.8141

Surface and Volume Properties
Accessible surface: 607.098	Positive charged surface: 366.347	Negative charged surface: 234.987	Volume: 329.125
Hydrophobic surface: 469.491	Hydrophilic surface: 137.607

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