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MMsINC code: MMs00292541

Type: Neutral
Formula: C₂₁H₂₇N₆+

SMILES:

[nH+]1c2cc(N)ccc2[nH]c1CCCCCCCc1[nH]c2c(n1)cc(N)cc2

InChI:

InChI=1/C21H26N6/c22-14-8-10-16-18(12-14)26-20(24-16)6-4-2-1-3-5-7-21-25-17-11-9-15(23)13-19(17)27-21/h8-13H,1-7,22-23H2,(H,24,26)(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.107 kcal/mol

Physical Properties
Molecular Weight: 363.489 g/mol	logS: -5.11889	SlogP: 3.75834	Reactive groups: 0

Topological Properties
Globularity: 0.0384731	Sterimol/B1: 2.90547	Sterimol/B2: 3.21139	Sterimol/B3: 5.20262
Sterimol/B4: 5.40721	Sterimol/L: 23.68

Surface and Volume Properties
Accessible surface: 719.039	Positive charged surface: 541.165	Negative charged surface: 177.873	Volume: 373.125
Hydrophobic surface: 478.557	Hydrophilic surface: 240.482

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

MMs00292542
ASINEX-ZINC03897528