MMsINC Database Search


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MMsINC code: MMs02369808

Type: Neutral
Formula: C₂₀H₁₈NO₂+

SMILES:

O(C)c1cc2c3c([n+](cc2cc1OC)C)c1c(cc3)cccc1

InChI:

InChI=1/C20H18NO2/c1-21-12-14-10-18(22-2)19(23-3)11-17(14)16-9-8-13-6-4-5-7-15(13)20(16)21/h4-12H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.972 kcal/mol

Physical Properties
Molecular Weight: 304.369 g/mol	logS: -5.69956	SlogP: 4.3471	Reactive groups: 0

Topological Properties
Globularity: 0.0258719	Sterimol/B1: 2.10186	Sterimol/B2: 2.22053	Sterimol/B3: 3.58192
Sterimol/B4: 8.23989	Sterimol/L: 15.8238

Surface and Volume Properties
Accessible surface: 534.636	Positive charged surface: 384.905	Negative charged surface: 128.285	Volume: 301.375
Hydrophobic surface: 478.079	Hydrophilic surface: 56.557

Pharmacophoric Properties
Hydrogen bond donors: 0	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.