MMsINC Database Search


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MMsINC code: MMs03372523

Type: Ionized
Formula: C₂₀H₂₄N₅O+

SMILES:

O1CC[NH+](CC1)CCc1nc(NCc2ncccc2)c2c(n1)cccc2

InChI:

InChI=1/C20H23N5O/c1-2-7-18-17(6-1)20(22-15-16-5-3-4-9-21-16)24-19(23-18)8-10-25-11-13-26-14-12-25/h1-7,9H,8,10-15H2,(H,22,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6054 kcal/mol

Physical Properties
Molecular Weight: 350.446 g/mol	logS: -2.93665	SlogP: 1.36087	Reactive groups: 0

Topological Properties
Globularity: 0.0288433	Sterimol/B1: 3.14731	Sterimol/B2: 3.18247	Sterimol/B3: 3.69502
Sterimol/B4: 10.6803	Sterimol/L: 17.9722

Surface and Volume Properties
Accessible surface: 656.567	Positive charged surface: 489.57	Negative charged surface: 161.159	Volume: 353.625
Hydrophobic surface: 573.142	Hydrophilic surface: 83.425

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

MMs03372522
PUBCHEM-ZINC05757278