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MMsINC code: MMs01852782

Type: Ionized
Formula: C₁₈H₂₄N₅O₂+

SMILES:

O1CC[NH+](CC1)CCCNc1ncnc2c1[nH]c1c2cc(OC)cc1

InChI:

InChI=1/C18H23N5O2/c1-24-13-3-4-15-14(11-13)16-17(22-15)18(21-12-20-16)19-5-2-6-23-7-9-25-10-8-23/h3-4,11-12,22H,2,5-10H2,1H3,(H,19,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3822 kcal/mol

Physical Properties
Molecular Weight: 342.423 g/mol	logS: -2.91797	SlogP: 0.8368	Reactive groups: 0

Topological Properties
Globularity: 0.0159965	Sterimol/B1: 3.06808	Sterimol/B2: 3.29355	Sterimol/B3: 3.43205
Sterimol/B4: 6.8628	Sterimol/L: 21.4747

Surface and Volume Properties
Accessible surface: 632.367	Positive charged surface: 512.499	Negative charged surface: 114.297	Volume: 337.125
Hydrophobic surface: 480.339	Hydrophilic surface: 152.028

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01852781
IBS-ZINC02403703