MMsINC Database Search


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

MMsINC code: MMs02385114

Type: Tautomer
Formula: C₁₉H₂₆N₂+2

SMILES:

[NH2+](C(c1ccccc1)c1ccccc1)C1CCC[NH+](C1)C

InChI:

InChI=1/C19H24N2/c1-21-14-8-13-18(15-21)20-19(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18-20H,8,13-15H2,1H3/p+2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5646 kcal/mol

Physical Properties
Molecular Weight: 282.431 g/mol	logS: -3.29477	SlogP: 1.112	Reactive groups: 0

Topological Properties
Globularity: 0.146914	Sterimol/B1: 3.73637	Sterimol/B2: 4.03336	Sterimol/B3: 5.38713
Sterimol/B4: 6.07523	Sterimol/L: 14.5945

Surface and Volume Properties
Accessible surface: 552.604	Positive charged surface: 402.585	Negative charged surface: 150.019	Volume: 317.125
Hydrophobic surface: 500.8	Hydrophilic surface: 51.804

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

Parent related molecule:

MMs02385113
NCID-ZINC04404258