MMsINC Database Search


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MMsINC code: MMs01798249

Type: Ionized
Formula: C₁₈H₂₄N₅O+

SMILES:

O(C)c1cc2c(n(c3c2ncnc3N2CC[NH+](CC2)CC)C)cc1

InChI:

InChI=1/C18H23N5O/c1-4-22-7-9-23(10-8-22)18-17-16(19-12-20-18)14-11-13(24-3)5-6-15(14)21(17)2/h5-6,11-12H,4,7-10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8606 kcal/mol

Physical Properties
Molecular Weight: 326.424 g/mol	logS: -2.92573	SlogP: 1.2141	Reactive groups: 0

Topological Properties
Globularity: 0.0416542	Sterimol/B1: 2.48222	Sterimol/B2: 2.6744	Sterimol/B3: 4.19715
Sterimol/B4: 7.76487	Sterimol/L: 18.5544

Surface and Volume Properties
Accessible surface: 580.199	Positive charged surface: 462.133	Negative charged surface: 111.518	Volume: 328.625
Hydrophobic surface: 452.319	Hydrophilic surface: 127.88

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01798248
IBS-ZINC02194078