MMsINC Database Search


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MMsINC code: MMs01865335

Type: Neutral
Formula: C₂₃H₂₆N₃O₂+

SMILES:

O(C)c1ccc(cc1)-c1n2CCCc2[n+](c1)CC(=O)Nc1ccccc1CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.057 kcal/mol

Physical Properties
Molecular Weight: 376.48 g/mol	logS: -5.08787	SlogP: 4.13124	Reactive groups: 0

Topological Properties
Globularity: 0.0877633	Sterimol/B1: 2.45088	Sterimol/B2: 4.45122	Sterimol/B3: 6.94268
Sterimol/B4: 7.07835	Sterimol/L: 19.437

Surface and Volume Properties
Accessible surface: 677.065	Positive charged surface: 481.173	Negative charged surface: 195.892	Volume: 381.125
Hydrophobic surface: 588.131	Hydrophilic surface: 88.934

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.