MMsINC Database Search


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

MMsINC code: MMs02385115

Type: Ionized
Formula: C₁₉H₂₅N₂+

SMILES:

[NH2+](C(c1ccccc1)c1ccccc1)C1CCCN(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+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1895 kcal/mol

Physical Properties
Molecular Weight: 281.423 g/mol	logS: -3.31916	SlogP: 2.5291	Reactive groups: 0

Topological Properties
Globularity: 0.235237	Sterimol/B1: 2.42721	Sterimol/B2: 3.92225	Sterimol/B3: 5.79346
Sterimol/B4: 7.74389	Sterimol/L: 13.4698

Surface and Volume Properties
Accessible surface: 556.209	Positive charged surface: 397.147	Negative charged surface: 159.062	Volume: 312.5
Hydrophobic surface: 543.175	Hydrophilic surface: 13.034

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

Parent related molecule:

MMs02385113
NCID-ZINC04404258