MMsINC Database Search


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MMsINC code: MMs02270325

Type: Neutral
Formula: C₂₆H₂₃N₂O₃+

SMILES:

O(C)c1cc2c3c([nH]c2cc1)c(c1c(c[n+](cc1)COC(=O)c1ccccc1)c3C)C

InChI:

InChI=1/C26H22N2O3/c1-16-22-14-28(15-31-26(29)18-7-5-4-6-8-18)12-11-20(22)17(2)25-24(16)21-13-19(30-3)9-10-23(21)27-25/h4-14H,15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.27 kcal/mol

Physical Properties
Molecular Weight: 411.481 g/mol	logS: -6.57716	SlogP: 5.46814	Reactive groups: 0

Topological Properties
Globularity: 0.0624863	Sterimol/B1: 2.14842	Sterimol/B2: 3.9496	Sterimol/B3: 4.86427
Sterimol/B4: 9.79518	Sterimol/L: 20.3469

Surface and Volume Properties
Accessible surface: 703.901	Positive charged surface: 433.86	Negative charged surface: 246.95	Volume: 399.125
Hydrophobic surface: 610.413	Hydrophilic surface: 93.488

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: 0

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Ions/Tautomers related molecules: no related molecules available.