MMsINC Database Search


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MMsINC code: MMs03519261

Type: Neutral
Formula: C₂₃H₂₂N₅O₂+

SMILES:

O(C)c1cc(ccc1O)-c1c2c([n+]([nH]c2C)-c2cc(C)c(cc2)C)nc(N)c1C#
N

InChI:

InChI=1/C23H21N5O2/c1-12-5-7-16(9-13(12)2)28-23-20(14(3)27-28)21(17(11-24)22(25)26-23)15-6-8-18(29)19(10-15)30-4/h5-10H,1-4H3,(H3,25,26,27,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.815 kcal/mol

Physical Properties
Molecular Weight: 400.462 g/mol	logS: -7.09911	SlogP: 3.59994	Reactive groups: 0

Topological Properties
Globularity: 0.0862702	Sterimol/B1: 4.03813	Sterimol/B2: 4.96736	Sterimol/B3: 5.41141
Sterimol/B4: 5.45449	Sterimol/L: 18.0661

Surface and Volume Properties
Accessible surface: 672.985	Positive charged surface: 439.876	Negative charged surface: 226.766	Volume: 383.75
Hydrophobic surface: 451.219	Hydrophilic surface: 221.766

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 3
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.