MMsINC Database Search


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

MMsINC code: MMs03154146

Type: Ionized
Formula: C₂₀H₂₄N₃+

SMILES:

[NH2+](C(C)c1ccccc1)Cc1cn[nH]c1-c1cc(C)c(cc1)C

InChI:

InChI=1/C20H23N3/c1-14-9-10-18(11-15(14)2)20-19(13-22-23-20)12-21-16(3)17-7-5-4-6-8-17/h4-11,13,16,21H,12H2,1-3H3,(H,22,23)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0623 kcal/mol

Physical Properties
Molecular Weight: 306.433 g/mol	logS: -4.97516	SlogP: 3.88004	Reactive groups: 0

Topological Properties
Globularity: 0.28763	Sterimol/B1: 2.20017	Sterimol/B2: 3.03246	Sterimol/B3: 5.41525
Sterimol/B4: 9.61758	Sterimol/L: 12.5994

Surface and Volume Properties
Accessible surface: 574.238	Positive charged surface: 377.46	Negative charged surface: 196.778	Volume: 331.5
Hydrophobic surface: 481.746	Hydrophilic surface: 92.492

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03154145
PUBCHEM-ZINC04678986