MMsINC Database Search


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

MMsINC code: MMs02320268

Type: Tautomer
Formula: C₁₇H₂₆N₃+

SMILES:

[NH2+](C(C)C)CCCCCNc1c2ncccc2ccc1

InChI:

InChI=1/C17H25N3/c1-14(2)18-11-4-3-5-12-19-16-10-6-8-15-9-7-13-20-17(15)16/h6-10,13-14,18-19H,3-5,11-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0912 kcal/mol

Physical Properties
Molecular Weight: 272.416 g/mol	logS: -2.77216	SlogP: 2.7888	Reactive groups: 0

Topological Properties
Globularity: 0.016965	Sterimol/B1: 2.3938	Sterimol/B2: 3.85333	Sterimol/B3: 4.11507
Sterimol/B4: 5.91621	Sterimol/L: 19.4714

Surface and Volume Properties
Accessible surface: 595.684	Positive charged surface: 451.88	Negative charged surface: 138.392	Volume: 305.25
Hydrophobic surface: 505.101	Hydrophilic surface: 90.583

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

Parent related molecule:

MMs02320267
NCID-ZINC01687533