MMsINC Database Search


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MMsINC code: MMs01864875

Type: Neutral
Formula: C₂₄H₂₆N₃O₃+

SMILES:

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

InChI:

InChI=1/C24H25N3O3/c1-3-30-24(29)19-10-12-20(13-11-19)25-22(28)16-26-15-21(27-14-4-5-23(26)27)18-8-6-17(2)7-9-18/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)=127.037 kcal/mol

Physical Properties
Molecular Weight: 404.49 g/mol	logS: -5.54466	SlogP: 4.04539	Reactive groups: 0

Topological Properties
Globularity: 0.0573645	Sterimol/B1: 3.22194	Sterimol/B2: 4.61349	Sterimol/B3: 5.36361
Sterimol/B4: 6.50306	Sterimol/L: 22.6053

Surface and Volume Properties
Accessible surface: 746.797	Positive charged surface: 511.214	Negative charged surface: 235.583	Volume: 401.875
Hydrophobic surface: 613.918	Hydrophilic surface: 132.879

Pharmacophoric Properties
Hydrogen bond donors: 1	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.