MMsINC Database Search


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MMsINC code: MMs03354119

Type: Neutral
Formula: C₂₁H₂₀N₃O₂+

SMILES:

O(C)c1ccccc1-[n+]1c2c([nH]c1)cc(NCc1ccccc1O)cc2

InChI:

InChI=1/C21H19N3O2/c1-26-21-9-5-3-7-19(21)24-14-23-17-12-16(10-11-18(17)24)22-13-15-6-2-4-8-20(15)25/h2-12,14,22,25H,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.501 kcal/mol

Physical Properties
Molecular Weight: 346.41 g/mol	logS: -4.75085	SlogP: 4.0373	Reactive groups: 0

Topological Properties
Globularity: 0.0749122	Sterimol/B1: 1.97833	Sterimol/B2: 2.74081	Sterimol/B3: 4.80495
Sterimol/B4: 7.32262	Sterimol/L: 18.5192

Surface and Volume Properties
Accessible surface: 622.771	Positive charged surface: 424.665	Negative charged surface: 198.106	Volume: 337.375
Hydrophobic surface: 499.567	Hydrophilic surface: 123.204

Pharmacophoric Properties
Hydrogen bond donors: 2	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.