MMsINC Database Search


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MMsINC code: MMs01865063

Type: Neutral
Formula: C₂₃H₂₆N₃O₂+

SMILES:

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

InChI:

InChI=1/C23H25N3O2/c1-3-28-20-12-10-19(11-13-20)24-22(27)16-25-15-21(26-14-4-5-23(25)26)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)=123.992 kcal/mol

Physical Properties
Molecular Weight: 376.48 g/mol	logS: -5.21331	SlogP: 4.26739	Reactive groups: 0

Topological Properties
Globularity: 0.0636049	Sterimol/B1: 2.55141	Sterimol/B2: 3.40818	Sterimol/B3: 5.90524
Sterimol/B4: 7.61872	Sterimol/L: 21.4081

Surface and Volume Properties
Accessible surface: 705.043	Positive charged surface: 492.474	Negative charged surface: 212.569	Volume: 382.375
Hydrophobic surface: 602.326	Hydrophilic surface: 102.717

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.