MMsINC Database Search


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MMsINC code: MMs03690254

Type: Neutral
Formula: C₂₃H₂₀N₃O₂+

SMILES:

O(C(=O)Cc1[n+]-2c([nH]c1-c1ccccc1)CCc1c-2c2ncccc2cc1)C

InChI:

InChI=1/C23H19N3O2/c1-28-20(27)14-18-21(15-6-3-2-4-7-15)25-19-12-11-17-10-9-16-8-5-13-24-22(16)23(17)26(18)19/h2-10,13H,11-12,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=218.454 kcal/mol

Physical Properties
Molecular Weight: 370.432 g/mol	logS: -5.31314	SlogP: 3.32061	Reactive groups: 1

Topological Properties
Globularity: 0.0676145	Sterimol/B1: 2.32678	Sterimol/B2: 2.50357	Sterimol/B3: 4.14685
Sterimol/B4: 10.0404	Sterimol/L: 15.3427

Surface and Volume Properties
Accessible surface: 576.495	Positive charged surface: 384.678	Negative charged surface: 186.534	Volume: 350
Hydrophobic surface: 516.392	Hydrophilic surface: 60.103

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.