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MMsINC code: MMs00993252

Type: Ionized
Formula: C₂₀H₂₇N₄O+

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cc(cc1)C)CCC[NH+]1CCCCC1C

InChI:

InChI=1/C20H26N4O/c1-14-7-8-17-16(12-14)18-19(22-17)20(25)24(13-21-18)11-5-10-23-9-4-3-6-15(23)2/h7-8,12-13,15,22H,3-6,9-11H2,1-2H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4781 kcal/mol

Physical Properties
Molecular Weight: 339.463 g/mol	logS: -4.05511	SlogP: 2.43932	Reactive groups: 0

Topological Properties
Globularity: 0.0527868	Sterimol/B1: 2.3612	Sterimol/B2: 3.56892	Sterimol/B3: 5.27059
Sterimol/B4: 5.53113	Sterimol/L: 19.155

Surface and Volume Properties
Accessible surface: 628.195	Positive charged surface: 451.852	Negative charged surface: 170.86	Volume: 350.5
Hydrophobic surface: 497.414	Hydrophilic surface: 130.781

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00993251
CHEMDIV-ZINC05152204