MMsINC Database Search


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MMsINC code: MMs01269135

Type: Neutral
Formula: C₂₄H₂₃N₂O₃+

SMILES:

O(C(=O)c1ccccc1)c1c(Cc2[nH+]c3c([nH]2)cccc3)c(C)c(O)c(C)c1C

InChI:

InChI=1/C24H22N2O3/c1-14-15(2)23(29-24(28)17-9-5-4-6-10-17)18(16(3)22(14)27)13-21-25-19-11-7-8-12-20(19)26-21/h4-12,27H,13H2,1-3H3,(H,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3006 kcal/mol

Physical Properties
Molecular Weight: 387.459 g/mol	logS: -5.64846	SlogP: 4.42283	Reactive groups: 0

Topological Properties
Globularity: 0.22833	Sterimol/B1: 2.38186	Sterimol/B2: 3.21923	Sterimol/B3: 5.67161
Sterimol/B4: 11.6118	Sterimol/L: 14.7506

Surface and Volume Properties
Accessible surface: 665.187	Positive charged surface: 398.996	Negative charged surface: 266.191	Volume: 383.875
Hydrophobic surface: 561.154	Hydrophilic surface: 104.033

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

MMs01269136
ENAMINE-ZINC02641115