MMsINC Database Search


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

MMsINC code: MMs02846610

Type: Ionized
Formula: C₁₉H₂₁N₂+

SMILES:

[NH+](Cc1c2c3n(c1)-c1c(CCc3ccc2)cccc1)(C)C

InChI:

InChI=1/C19H20N2/c1-20(2)12-16-13-21-18-9-4-3-6-14(18)10-11-15-7-5-8-17(16)19(15)21/h3-9,13H,10-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2193 kcal/mol

Physical Properties
Molecular Weight: 277.391 g/mol	logS: -3.45861	SlogP: 2.63994	Reactive groups: 0

Topological Properties
Globularity: 0.0651882	Sterimol/B1: 3.02963	Sterimol/B2: 3.95186	Sterimol/B3: 4.25927
Sterimol/B4: 7.63794	Sterimol/L: 13.931

Surface and Volume Properties
Accessible surface: 522.323	Positive charged surface: 361.986	Negative charged surface: 157.174	Volume: 296.875
Hydrophobic surface: 457.754	Hydrophilic surface: 64.569

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02846609
PUBCHEM-ZINC02006566