MMsINC Database Search


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MMsINC code: MMs02276841

Type: Neutral
Formula: C₂₄H₂₁N₂O+

SMILES:

O(c1cc2c3c([nH]c2cc1)c(c1c(c[n+](cc1)C)c3C)C)c1ccccc1

InChI:

InChI=1/C24H20N2O/c1-15-21-14-26(3)12-11-19(21)16(2)24-23(15)20-13-18(9-10-22(20)25-24)27-17-7-5-4-6-8-17/h4-14H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.691 kcal/mol

Physical Properties
Molecular Weight: 353.445 g/mol	logS: -6.42792	SlogP: 6.06714	Reactive groups: 0

Topological Properties
Globularity: 0.0522891	Sterimol/B1: 2.81736	Sterimol/B2: 3.5803	Sterimol/B3: 3.84708
Sterimol/B4: 8.321	Sterimol/L: 16.6012

Surface and Volume Properties
Accessible surface: 616.51	Positive charged surface: 391.396	Negative charged surface: 205.756	Volume: 356.875
Hydrophobic surface: 547.598	Hydrophilic surface: 68.912

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

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Ions/Tautomers related molecules: no related molecules available.