MMsINC Database Search


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MMsINC code: MMs03844818

Type: Neutral
Formula: C₁₆H₁₅N₂O₂+

SMILES:

O(C(=O)c1ccc(cc1)C)Cc1[nH]c2[n+](c1)cccc2

InChI:

InChI=1/C16H14N2O2/c1-12-5-7-13(8-6-12)16(19)20-11-14-10-18-9-3-2-4-15(18)17-14/h2-10H,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7646 kcal/mol

Physical Properties
Molecular Weight: 267.308 g/mol	logS: -4.35937	SlogP: 2.68522	Reactive groups: 0

Topological Properties
Globularity: 0.00477366	Sterimol/B1: 2.37921	Sterimol/B2: 2.51221	Sterimol/B3: 2.96559
Sterimol/B4: 6.14683	Sterimol/L: 17.3428

Surface and Volume Properties
Accessible surface: 526.843	Positive charged surface: 345.358	Negative charged surface: 181.485	Volume: 263
Hydrophobic surface: 408.211	Hydrophilic surface: 118.632

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.