MMsINC Database Search


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MMsINC code: MMs03523398

Type: Neutral
Formula: C₁₈H₁₇N₂O+

SMILES:

O\N=C(/C[n+]1c2c(cccc2)c(cc1)C)\c1ccccc1

InChI:

InChI=1/C18H16N2O/c1-14-11-12-20(18-10-6-5-9-16(14)18)13-17(19-21)15-7-3-2-4-8-15/h2-12H,13H2,1H3/p+1/b19-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.564 kcal/mol

Physical Properties
Molecular Weight: 277.347 g/mol	logS: -4.23143	SlogP: 3.58062	Reactive groups: 0

Topological Properties
Globularity: 0.100094	Sterimol/B1: 3.42483	Sterimol/B2: 3.74018	Sterimol/B3: 4.13925
Sterimol/B4: 6.2745	Sterimol/L: 15.1777

Surface and Volume Properties
Accessible surface: 518.183	Positive charged surface: 314.292	Negative charged surface: 198.63	Volume: 281.125
Hydrophobic surface: 442.05	Hydrophilic surface: 76.133

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.