MMsINC Database Search


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MMsINC code: MMs02271887

Type: Neutral
Formula: C₂₃H₂₅N₂O₃+

SMILES:

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

InChI:

InChI=1/C23H24N2O3/c1-5-6-21(26)28-13-25-10-9-17-15(3)23-22(14(2)19(17)12-25)18-11-16(27-4)7-8-20(18)24-23/h7-12H,5-6,13H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0466 kcal/mol

Physical Properties
Molecular Weight: 377.464 g/mol	logS: -5.53361	SlogP: 4.95444	Reactive groups: 1

Topological Properties
Globularity: 0.034647	Sterimol/B1: 2.19948	Sterimol/B2: 3.85731	Sterimol/B3: 4.97531
Sterimol/B4: 8.05159	Sterimol/L: 20.4093

Surface and Volume Properties
Accessible surface: 666.868	Positive charged surface: 461.955	Negative charged surface: 186.148	Volume: 374.25
Hydrophobic surface: 548.617	Hydrophilic surface: 118.251

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.