MMsINC Database Search


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MMsINC code: MMs01862568

Type: Neutral
Formula: C₂₃H₂₆N₃O₃+

SMILES:

O(CC)c1ccc(NC(=O)C[n+]2cc(n3CCCc23)-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C23H25N3O3/c1-3-29-20-12-8-18(9-13-20)24-22(27)16-25-15-21(26-14-4-5-23(25)26)17-6-10-19(28-2)11-7-17/h6-13,15H,3-5,14,16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.352 kcal/mol

Physical Properties
Molecular Weight: 392.479 g/mol	logS: -4.78977	SlogP: 3.96757	Reactive groups: 0

Topological Properties
Globularity: 0.0625981	Sterimol/B1: 2.64825	Sterimol/B2: 2.83182	Sterimol/B3: 5.91534
Sterimol/B4: 7.64476	Sterimol/L: 22.2183

Surface and Volume Properties
Accessible surface: 717.959	Positive charged surface: 523.765	Negative charged surface: 194.194	Volume: 388.75
Hydrophobic surface: 604.834	Hydrophilic surface: 113.125

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.