MMsINC Database Search


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MMsINC code: MMs03542588

Type: Neutral
Formula: C₁₈H₁₈N₃O₃+

SMILES:

O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C[N+]#N

InChI:

InChI=1/C18H17N3O3/c19-20-12-17(22)16(11-14-7-3-1-4-8-14)21-18(23)24-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3854 kcal/mol

Physical Properties
Molecular Weight: 324.36 g/mol	logS: -3.77965	SlogP: 3.21265	Reactive groups: 1

Topological Properties
Globularity: 0.069983	Sterimol/B1: 2.526	Sterimol/B2: 3.32758	Sterimol/B3: 3.63133
Sterimol/B4: 11.419	Sterimol/L: 14.771

Surface and Volume Properties
Accessible surface: 615.659	Positive charged surface: 323.784	Negative charged surface: 291.875	Volume: 313.875
Hydrophobic surface: 472.705	Hydrophilic surface: 142.954

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.