MMsINC Database Search


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MMsINC code: MMs00738002

Type: Neutral
Formula: C₂₁H₁₈N₃O₃+

SMILES:

Oc1ccc(cc1)\C=N\NC(=O)c1cc[n+](cc1)CC(=O)c1ccccc1

InChI:

InChI=1/C21H17N3O3/c25-19-8-6-16(7-9-19)14-22-23-21(27)18-10-12-24(13-11-18)15-20(26)17-4-2-1-3-5-17/h1-14,27H,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.617 kcal/mol

Physical Properties
Molecular Weight: 360.393 g/mol	logS: -3.88693	SlogP: 2.5929	Reactive groups: 0

Topological Properties
Globularity: 0.0256705	Sterimol/B1: 3.20225	Sterimol/B2: 3.51945	Sterimol/B3: 3.66552
Sterimol/B4: 5.24296	Sterimol/L: 23.2631

Surface and Volume Properties
Accessible surface: 660.705	Positive charged surface: 393.827	Negative charged surface: 266.877	Volume: 346
Hydrophobic surface: 478.374	Hydrophilic surface: 182.331

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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.