MMsINC Database Search


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MMsINC code: MMs02194514

Type: Neutral
Formula: C₁₈H₁₆NO₂+

SMILES:

Oc1ccc(cc1)\C=C\c1c2c([n+](cc1)C)cc(O)cc2

InChI:

InChI=1/C18H15NO2/c1-19-11-10-14(17-9-8-16(21)12-18(17)19)5-2-13-3-6-15(20)7-4-13/h2-12H,1H3,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.043 kcal/mol

Physical Properties
Molecular Weight: 278.331 g/mol	logS: -3.99332	SlogP: 3.6051	Reactive groups: 0

Topological Properties
Globularity: 0.00491868	Sterimol/B1: 2.15307	Sterimol/B2: 2.50836	Sterimol/B3: 2.87158
Sterimol/B4: 7.14854	Sterimol/L: 15.6188

Surface and Volume Properties
Accessible surface: 525.62	Positive charged surface: 323.853	Negative charged surface: 196.175	Volume: 277.5
Hydrophobic surface: 376.6	Hydrophilic surface: 149.02

Pharmacophoric Properties
Hydrogen bond donors: 2	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.