MMsINC Database Search


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MMsINC code: MMs02330299

Type: Neutral
Formula: C₁₄H₂₄N₅+

SMILES:

[NH+](CCCC(n1c2ncncc2nc1)C)(CC)CC

InChI:

InChI=1/C14H23N5/c1-4-18(5-2)8-6-7-12(3)19-11-17-13-9-15-10-16-14(13)19/h9-12H,4-8H2,1-3H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1999 kcal/mol

Physical Properties
Molecular Weight: 262.381 g/mol	logS: -2.62462	SlogP: 1.1877	Reactive groups: 0

Topological Properties
Globularity: 0.074454	Sterimol/B1: 2.63965	Sterimol/B2: 3.28249	Sterimol/B3: 3.58356
Sterimol/B4: 6.04114	Sterimol/L: 15.872

Surface and Volume Properties
Accessible surface: 541.199	Positive charged surface: 428.197	Negative charged surface: 113.001	Volume: 285
Hydrophobic surface: 367.502	Hydrophilic surface: 173.697

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02330300
NCID-ZINC01700559