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MMsINC code: MMs01922929

Type: Ionized
Formula: C₁₈H₂₃N₄O₂+

SMILES:

O(C)c1cc2c3N=CN(CC4[NH+](CCC4)CC)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C18H22N4O2/c1-3-21-8-4-5-12(21)10-22-11-19-16-14-9-13(24-2)6-7-15(14)20-17(16)18(22)23/h6-7,9,11-12,20H,3-5,8,10H2,1-2H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2156 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -3.22803	SlogP: 1.3593	Reactive groups: 0

Topological Properties
Globularity: 0.0431904	Sterimol/B1: 2.50282	Sterimol/B2: 2.92714	Sterimol/B3: 4.45807
Sterimol/B4: 5.74073	Sterimol/L: 18.6602

Surface and Volume Properties
Accessible surface: 589.218	Positive charged surface: 439.346	Negative charged surface: 144.357	Volume: 324.5
Hydrophobic surface: 449.145	Hydrophilic surface: 140.073

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01922928
IBS-ZINC05101143