MMsINC Database Search


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MMsINC code: MMs01852928

Type: Neutral
Formula: C₂₃H₂₆N₃O₂+

SMILES:

O(C)c1ccc(cc1)-c1n2CCCc2[n+](c1)CC(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C23H25N3O2/c1-16-6-4-7-20(17(16)2)24-22(27)15-25-14-21(26-13-5-8-23(25)26)18-9-11-19(28-3)12-10-18/h4,6-7,9-12,14H,5,8,13,15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.975 kcal/mol

Physical Properties
Molecular Weight: 376.48 g/mol	logS: -5.04657	SlogP: 4.18571	Reactive groups: 0

Topological Properties
Globularity: 0.0601452	Sterimol/B1: 3.21617	Sterimol/B2: 3.9697	Sterimol/B3: 4.7255
Sterimol/B4: 6.74054	Sterimol/L: 20.5219

Surface and Volume Properties
Accessible surface: 673.751	Positive charged surface: 483.019	Negative charged surface: 190.732	Volume: 381.5
Hydrophobic surface: 602.945	Hydrophilic surface: 70.806

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.