MMsINC Database Search


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

MMsINC code: MMs02637734

Type: Ionized
Formula: C₂₀H₂₆N₃+

SMILES:

[NH2+](Cc1ccc(N(C)C)cc1)C(Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C20H25N3/c1-15(12-17-14-22-20-7-5-4-6-19(17)20)21-13-16-8-10-18(11-9-16)23(2)3/h4-11,14-15,21-22H,12-13H2,1-3H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5504 kcal/mol

Physical Properties
Molecular Weight: 308.449 g/mol	logS: -3.47488	SlogP: 3.19487	Reactive groups: 0

Topological Properties
Globularity: 0.0897645	Sterimol/B1: 1.969	Sterimol/B2: 3.7302	Sterimol/B3: 4.59781
Sterimol/B4: 9.31035	Sterimol/L: 16.0051

Surface and Volume Properties
Accessible surface: 610.833	Positive charged surface: 442.049	Negative charged surface: 165.971	Volume: 338.875
Hydrophobic surface: 538.823	Hydrophilic surface: 72.01

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

MMs02637733
PUBCHEM-ZINC00188546