MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02281737

Type: Neutral
Formula: C₁₈H₂₇N₆+

SMILES:

[NH2+]1CCC(Nc2ccccc2)(CC1)c1nnnn1C1CCCCC1

InChI:

InChI=1/C18H26N6/c1-3-7-15(8-4-1)20-18(11-13-19-14-12-18)17-21-22-23-24(17)16-9-5-2-6-10-16/h1,3-4,7-8,16,19-20H,2,5-6,9-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9306 kcal/mol

Physical Properties
Molecular Weight: 327.456 g/mol	logS: -2.39172	SlogP: 2.2499	Reactive groups: 0

Topological Properties
Globularity: 0.260281	Sterimol/B1: 2.55089	Sterimol/B2: 3.84955	Sterimol/B3: 5.53058
Sterimol/B4: 9.1714	Sterimol/L: 13.0799

Surface and Volume Properties
Accessible surface: 553.994	Positive charged surface: 392.307	Negative charged surface: 127.71	Volume: 337
Hydrophobic surface: 466.37	Hydrophilic surface: 87.624

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02281738
NCID-ZINC01639508