MMsINC Database Search


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MMsINC code: MMs03946854

Type: Neutral
Formula: C₂₂H₂₀N₅O₃+

SMILES:

O(C)c1cc(ccc1)-c1n(c2[n+](c3c([nH]2)N(C)C(=O)N(C)C3=O)c1)-c1
ccccc1

InChI:

InChI=1/C22H19N5O3/c1-24-19-18(20(28)25(2)22(24)29)26-13-17(14-8-7-11-16(12-14)30-3)27(21(26)23-19)15-9-5-4-6-10-15/h4-13H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6813 kcal/mol

Physical Properties
Molecular Weight: 402.434 g/mol	logS: -5.62025	SlogP: 2.8615	Reactive groups: 0

Topological Properties
Globularity: 0.0340914	Sterimol/B1: 3.35865	Sterimol/B2: 3.56912	Sterimol/B3: 5.3466
Sterimol/B4: 7.70756	Sterimol/L: 16.4204

Surface and Volume Properties
Accessible surface: 639.692	Positive charged surface: 469.876	Negative charged surface: 169.815	Volume: 370.5
Hydrophobic surface: 505.901	Hydrophilic surface: 133.791

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