MMsINC Database Search


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MMsINC code: MMs01595065

Type: Neutral
Formula: C₁₈H₁₇N₂O₂+

SMILES:

O=C1c2c(cccc2N(C=[N+](C)C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C18H17N2O2/c1-19(2)11-20(3)15-10-6-9-14-16(15)18(22)13-8-5-4-7-12(13)17(14)21/h4-11H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.374 kcal/mol

Physical Properties
Molecular Weight: 293.346 g/mol	logS: -3.84177	SlogP: 2.1986	Reactive groups: 0

Topological Properties
Globularity: 0.0912449	Sterimol/B1: 2.18319	Sterimol/B2: 4.24883	Sterimol/B3: 5.68801
Sterimol/B4: 6.40675	Sterimol/L: 14.6756

Surface and Volume Properties
Accessible surface: 520.506	Positive charged surface: 366.734	Negative charged surface: 153.772	Volume: 286.125
Hydrophobic surface: 403.645	Hydrophilic surface: 116.861

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.