MMsINC Database Search


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MMsINC code: MMs02250533

Type: Neutral
Formula: C₂₀H₁₇N₂O₂+

SMILES:

O=C1c2c(cccc2)C(=O)c2[n+](C)c(n(c12)Cc1ccccc1)C

InChI:

InChI=1/C20H17N2O2/c1-13-21(2)17-18(22(13)12-14-8-4-3-5-9-14)20(24)16-11-7-6-10-15(16)19(17)23/h3-11H,12H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4572 kcal/mol

Physical Properties
Molecular Weight: 317.368 g/mol	logS: -4.31888	SlogP: 3.07032	Reactive groups: 0

Topological Properties
Globularity: 0.0997316	Sterimol/B1: 3.13701	Sterimol/B2: 3.28949	Sterimol/B3: 4.20859
Sterimol/B4: 8.09259	Sterimol/L: 14.6433

Surface and Volume Properties
Accessible surface: 536.776	Positive charged surface: 333.893	Negative charged surface: 202.883	Volume: 309.875
Hydrophobic surface: 439.678	Hydrophilic surface: 97.098

Pharmacophoric Properties
Hydrogen bond donors: 0	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.