MMsINC Database Search


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MMsINC code: MMs01867739

Type: Neutral
Formula: C₂₃H₂₆N₃O₂+

SMILES:

O(C)c1ccc(cc1)-c1n2CCCc2[n+](c1)CC(=O)Nc1c(cccc1C)C

InChI:

InChI=1/C23H25N3O2/c1-16-6-4-7-17(2)23(16)24-21(27)15-25-14-20(26-13-5-8-22(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)=145.063 kcal/mol

Physical Properties
Molecular Weight: 376.48 g/mol	logS: -4.73312	SlogP: 4.18571	Reactive groups: 0

Topological Properties
Globularity: 0.0672331	Sterimol/B1: 2.55397	Sterimol/B2: 3.6895	Sterimol/B3: 4.41744
Sterimol/B4: 8.66525	Sterimol/L: 19.4169

Surface and Volume Properties
Accessible surface: 666.828	Positive charged surface: 474.618	Negative charged surface: 192.21	Volume: 383.125
Hydrophobic surface: 598.854	Hydrophilic surface: 67.974

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.