MMsINC Database Search


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MMsINC code: MMs01865402

Type: Neutral
Formula: C₂₀H₁₈N₃O₃+

SMILES:

O=C(C[n+]1cc(n2CCCc12)-c1ccccc1)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C20H18N3O3/c24-19(16-8-4-9-17(12-16)23(25)26)14-21-13-18(15-6-2-1-3-7-15)22-11-5-10-20(21)22/h1-4,6-9,12-13H,5,10-11,14H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.21 kcal/mol

Physical Properties
Molecular Weight: 348.382 g/mol	logS: -5.25485	SlogP: 3.71267	Reactive groups: 0

Topological Properties
Globularity: 0.0765171	Sterimol/B1: 3.24592	Sterimol/B2: 4.3023	Sterimol/B3: 4.63982
Sterimol/B4: 8.07953	Sterimol/L: 17.9217

Surface and Volume Properties
Accessible surface: 601.376	Positive charged surface: 335.169	Negative charged surface: 266.207	Volume: 327.75
Hydrophobic surface: 462.121	Hydrophilic surface: 139.255

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.