MMsINC Database Search


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MMsINC code: MMs02271888

Type: Neutral
Formula: C₂₄H₂₇N₂O₃+

SMILES:

O(C)c1cc2c3c([nH]c2cc1)c(c1c(c[n+](cc1)COC(=O)CCCC)c3C)C

InChI:

InChI=1/C24H26N2O3/c1-5-6-7-22(27)29-14-26-11-10-18-16(3)24-23(15(2)20(18)13-26)19-12-17(28-4)8-9-21(19)25-24/h8-13H,5-7,14H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9591 kcal/mol

Physical Properties
Molecular Weight: 391.491 g/mol	logS: -6.04883	SlogP: 5.34454	Reactive groups: 1

Topological Properties
Globularity: 0.0298378	Sterimol/B1: 2.74969	Sterimol/B2: 4.28307	Sterimol/B3: 4.34098
Sterimol/B4: 7.93449	Sterimol/L: 21.3957

Surface and Volume Properties
Accessible surface: 697.622	Positive charged surface: 488.096	Negative charged surface: 189.909	Volume: 392.375
Hydrophobic surface: 579.185	Hydrophilic surface: 118.437

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.