MMsINC Database Search


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MMsINC code: MMs03553673

Type: Neutral
Formula: C₂₅H₂₁N₂O+

SMILES:

OC(c1ccccc1)c1[n+](c2c([nH]1)cccc2)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C25H20N2O/c28-24(19-10-2-1-3-11-19)25-26-22-15-6-7-16-23(22)27(25)17-20-13-8-12-18-9-4-5-14-21(18)20/h1-16,24,28H,17H2/p+1/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.083 kcal/mol

Physical Properties
Molecular Weight: 365.456 g/mol	logS: -6.69072	SlogP: 5.1005	Reactive groups: 0

Topological Properties
Globularity: 0.168772	Sterimol/B1: 3.07294	Sterimol/B2: 4.04277	Sterimol/B3: 5.1234
Sterimol/B4: 9.59386	Sterimol/L: 14.4637

Surface and Volume Properties
Accessible surface: 599.06	Positive charged surface: 320.148	Negative charged surface: 270.039	Volume: 365.375
Hydrophobic surface: 530.414	Hydrophilic surface: 68.646

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.