MMsINC Database Search


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MMsINC code: MMs03414879

Type: Neutral
Formula: C₂₁H₁₉N₂O+

SMILES:

O(Cc1[n+](c2c([nH]1)cccc2)CC=C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H18N2O/c1-2-14-23-19-12-6-5-11-18(19)22-21(23)15-24-20-13-7-9-16-8-3-4-10-17(16)20/h2-13H,1,14-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5433 kcal/mol

Physical Properties
Molecular Weight: 315.396 g/mol	logS: -5.69841	SlogP: 4.9064	Reactive groups: 0

Topological Properties
Globularity: 0.0239206	Sterimol/B1: 2.097	Sterimol/B2: 2.43902	Sterimol/B3: 3.81552
Sterimol/B4: 8.93495	Sterimol/L: 16.4486

Surface and Volume Properties
Accessible surface: 574.764	Positive charged surface: 333.182	Negative charged surface: 231.894	Volume: 324.125
Hydrophobic surface: 479.427	Hydrophilic surface: 95.337

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