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MMsINC code: MMs01937303

Type: Ionized
Formula: C₂₁H₂₈N₅O+

SMILES:

OCC[NH+]1CCN(CC1)C=1n2ncc(c2N=C(C=1)CCC)-c1ccccc1

InChI:

InChI=1/C21H27N5O/c1-2-6-18-15-20(25-11-9-24(10-12-25)13-14-27)26-21(23-18)19(16-22-26)17-7-4-3-5-8-17/h3-5,7-8,15-16,27H,2,6,9-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.023 kcal/mol

Physical Properties
Molecular Weight: 366.489 g/mol	logS: -4.12642	SlogP: 1.4275	Reactive groups: 0

Topological Properties
Globularity: 0.0396445	Sterimol/B1: 2.04151	Sterimol/B2: 3.35648	Sterimol/B3: 3.42927
Sterimol/B4: 10.7699	Sterimol/L: 18.9603

Surface and Volume Properties
Accessible surface: 673.258	Positive charged surface: 511.735	Negative charged surface: 161.522	Volume: 378.75
Hydrophobic surface: 561.958	Hydrophilic surface: 111.3

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01937302
IBS-ZINC05302940