MMsINC Database Search


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MMsINC code: MMs03438937

Type: Neutral
Formula: C₁₈H₂₀N₅O₃+

SMILES:

O(C)c1cc2c3N=CN(CCC[n+]4cc[nH]c4)C(=O)c3[nH]c2cc1OC

InChI:

InChI=1/C18H19N5O3/c1-25-14-8-12-13(9-15(14)26-2)21-17-16(12)20-11-23(18(17)24)6-3-5-22-7-4-19-10-22/h4,7-11H,3,5-6H2,1-2H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1765 kcal/mol

Physical Properties
Molecular Weight: 354.39 g/mol	logS: -2.99527	SlogP: 2.273	Reactive groups: 0

Topological Properties
Globularity: 0.0588694	Sterimol/B1: 2.05794	Sterimol/B2: 3.35821	Sterimol/B3: 4.61891
Sterimol/B4: 7.48619	Sterimol/L: 18.2724

Surface and Volume Properties
Accessible surface: 632.633	Positive charged surface: 523.331	Negative charged surface: 102.762	Volume: 330.75
Hydrophobic surface: 413.739	Hydrophilic surface: 218.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.