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MMsINC code: MMs00388713

Type: Neutral
Formula: C₂₁H₃₄N₆+2

SMILES:

[NH+]1(CC[NH+](CC1)CC=C)C(c1ccc(cc1)C)c1nnnn1C(CC)(C)C

InChI:

InChI=1/C21H32N6/c1-6-12-25-13-15-26(16-14-25)19(18-10-8-17(3)9-11-18)20-22-23-24-27(20)21(4,5)7-2/h6,8-11,19H,1,7,12-16H2,2-5H3/p+2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.92 kcal/mol

Physical Properties
Molecular Weight: 370.545 g/mol	logS: -2.85214	SlogP: 0.59242	Reactive groups: 0

Topological Properties
Globularity: 0.109986	Sterimol/B1: 2.11772	Sterimol/B2: 3.16787	Sterimol/B3: 5.32796
Sterimol/B4: 11.2055	Sterimol/L: 16.2923

Surface and Volume Properties
Accessible surface: 662.927	Positive charged surface: 453.831	Negative charged surface: 175.918	Volume: 400.875
Hydrophobic surface: 519.089	Hydrophilic surface: 143.838

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules

MMs00388715
ASINEX-ZINC04862014