MMsINC Database Search


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MMsINC code: MMs00043785

Type: Neutral
Formula: C₂₀H₁₇N₂O+

SMILES:

o1c2cc(ccc2nc1-c1ccc(cc1)C[n+]1ccccc1)C

InChI:

InChI=1/C20H17N2O/c1-15-5-10-18-19(13-15)23-20(21-18)17-8-6-16(7-9-17)14-22-11-3-2-4-12-22/h2-13H,14H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7949 kcal/mol

Physical Properties
Molecular Weight: 301.369 g/mol	logS: -5.55385	SlogP: 4.40542	Reactive groups: 0

Topological Properties
Globularity: 0.0564253	Sterimol/B1: 2.9635	Sterimol/B2: 3.86693	Sterimol/B3: 4.27501
Sterimol/B4: 5.29928	Sterimol/L: 17.6923

Surface and Volume Properties
Accessible surface: 576.356	Positive charged surface: 356.051	Negative charged surface: 220.305	Volume: 307
Hydrophobic surface: 503.961	Hydrophilic surface: 72.395

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.