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MMsINC code: MMs01376373

Type: Neutral
Formula: C₂₁H₁₇N₂O₂+

SMILES:

O(C(=O)c1ccc(cc1)C=1[n+]2c(cccc2)C(N=1)c1ccccc1)C

InChI:

InChI=1/C21H17N2O2/c1-25-21(24)17-12-10-16(11-13-17)20-22-19(15-7-3-2-4-8-15)18-9-5-6-14-23(18)20/h2-14,19H,1H3/q+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.871 kcal/mol

Physical Properties
Molecular Weight: 329.379 g/mol	logS: -4.67129	SlogP: 3.2541	Reactive groups: 0

Topological Properties
Globularity: 0.0708446	Sterimol/B1: 3.58018	Sterimol/B2: 3.63311	Sterimol/B3: 4.16458
Sterimol/B4: 7.07879	Sterimol/L: 17.4327

Surface and Volume Properties
Accessible surface: 588.036	Positive charged surface: 363.81	Negative charged surface: 224.226	Volume: 322.125
Hydrophobic surface: 516.571	Hydrophilic surface: 71.465

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.