MMsINC Database Search


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MMsINC code: MMs02268506

Type: Neutral
Formula: C₂₁H₂₂N₃O₂+

SMILES:

O=C(N(C(C(=O)N)C)C)c1cc2c([n+](c1)Cc1ccccc1)cccc2

InChI:

InChI=1/C21H21N3O2/c1-15(20(22)25)23(2)21(26)18-12-17-10-6-7-11-19(17)24(14-18)13-16-8-4-3-5-9-16/h3-12,14-15H,13H2,1-2H3,(H-,22,25)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.379 kcal/mol

Physical Properties
Molecular Weight: 348.426 g/mol	logS: -4.25685	SlogP: 2.3878	Reactive groups: 0

Topological Properties
Globularity: 0.0765193	Sterimol/B1: 2.35112	Sterimol/B2: 5.32925	Sterimol/B3: 5.50491
Sterimol/B4: 6.67328	Sterimol/L: 16.0603

Surface and Volume Properties
Accessible surface: 598.081	Positive charged surface: 370.633	Negative charged surface: 222.908	Volume: 345.875
Hydrophobic surface: 431.079	Hydrophilic surface: 167.002

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