MMsINC Database Search


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MMsINC code: MMs03945996

Type: Neutral
Formula: C₂₁H₁₈N₃O₂+

SMILES:

O(C)c1ccccc1C(=O)Nc1ccc(cc1)-c1[nH]c2[n+](c1)cccc2

InChI:

InChI=1/C21H17N3O2/c1-26-19-7-3-2-6-17(19)21(25)22-16-11-9-15(10-12-16)18-14-24-13-5-4-8-20(24)23-18/h2-14H,1H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.709 kcal/mol

Physical Properties
Molecular Weight: 344.394 g/mol	logS: -5.99845	SlogP: 3.6813	Reactive groups: 0

Topological Properties
Globularity: 0.0119005	Sterimol/B1: 2.28525	Sterimol/B2: 2.4166	Sterimol/B3: 3.38446
Sterimol/B4: 7.23071	Sterimol/L: 20.1875

Surface and Volume Properties
Accessible surface: 609.694	Positive charged surface: 408.055	Negative charged surface: 201.639	Volume: 334
Hydrophobic surface: 500.986	Hydrophilic surface: 108.708

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.