MMsINC Database Search


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MMsINC code: MMs01977683

Type: Neutral
Formula: C₂₀H₁₉N₂O₂+

SMILES:

O(C)c1ccc(cc1)C1(O)[N+](=C2N(C1)C=CC=C2)c1ccccc1

InChI:

InChI=1/C20H19N2O2/c1-24-18-12-10-16(11-13-18)20(23)15-21-14-6-5-9-19(21)22(20)17-7-3-2-4-8-17/h2-14,23H,15H2,1H3/q+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.787 kcal/mol

Physical Properties
Molecular Weight: 319.384 g/mol	logS: -4.19314	SlogP: 3.2936	Reactive groups: 0

Topological Properties
Globularity: 0.29939	Sterimol/B1: 2.21219	Sterimol/B2: 4.67585	Sterimol/B3: 6.21203
Sterimol/B4: 7.2391	Sterimol/L: 14.0601

Surface and Volume Properties
Accessible surface: 550.034	Positive charged surface: 368.316	Negative charged surface: 181.718	Volume: 316.375
Hydrophobic surface: 505.254	Hydrophilic surface: 44.78

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