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MMsINC code: MMs01064114

Type: Neutral
Formula: C₂₁H₂₇N₆+

SMILES:

[NH+]1(CCc2c(C1)cccc2)CCNc1ncnc2n3CCCCCc3nc12

InChI:

InChI=1/C21H26N6/c1-2-8-18-25-19-20(23-15-24-21(19)27(18)11-5-1)22-10-13-26-12-9-16-6-3-4-7-17(16)14-26/h3-4,6-7,15H,1-2,5,8-14H2,(H,22,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.665 kcal/mol

Physical Properties
Molecular Weight: 363.489 g/mol	logS: -3.91994	SlogP: 2.13854	Reactive groups: 0

Topological Properties
Globularity: 0.021035	Sterimol/B1: 3.03707	Sterimol/B2: 3.29715	Sterimol/B3: 4.30675
Sterimol/B4: 5.27013	Sterimol/L: 20.8857

Surface and Volume Properties
Accessible surface: 663.408	Positive charged surface: 525.482	Negative charged surface: 137.926	Volume: 367.625
Hydrophobic surface: 541.743	Hydrophilic surface: 121.665

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01064115
CHEMDIV-ZINC06932767