MMsINC Database Search


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MMsINC code: MMs03275764

Type: Neutral
Formula: C₁₈H₁₈N₃O₃+

SMILES:

O(C(=O)c1cc2[n+](cc(n2C)-c2ccc(NC(=O)C)cc2)cc1)C

InChI:

InChI=1/C18H17N3O3/c1-12(22)19-15-6-4-13(5-7-15)16-11-21-9-8-14(18(23)24-3)10-17(21)20(16)2/h4-11H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.594 kcal/mol

Physical Properties
Molecular Weight: 324.36 g/mol	logS: -4.46327	SlogP: 2.535	Reactive groups: 0

Topological Properties
Globularity: 0.0106324	Sterimol/B1: 2.67847	Sterimol/B2: 2.96856	Sterimol/B3: 4.27797
Sterimol/B4: 4.40147	Sterimol/L: 20.4015

Surface and Volume Properties
Accessible surface: 588.071	Positive charged surface: 423.39	Negative charged surface: 164.682	Volume: 312.375
Hydrophobic surface: 423.876	Hydrophilic surface: 164.195

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