MMsINC Database Search


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

MMsINC code: MMs03153485

Type: Neutral
Formula: C₂₁H₂₄N₄

SMILES:

[nH]1ncc(CN2CCN(CC2)c2ccccc2)c1-c1ccc(cc1)C

InChI:

InChI=1/C21H24N4/c1-17-7-9-18(10-8-17)21-19(15-22-23-21)16-24-11-13-25(14-12-24)20-5-3-2-4-6-20/h2-10,15H,11-14,16H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.924 kcal/mol

Physical Properties
Molecular Weight: 332.451 g/mol	logS: -4.43206	SlogP: 3.97372	Reactive groups: 0

Topological Properties
Globularity: 0.135284	Sterimol/B1: 2.03919	Sterimol/B2: 4.03442	Sterimol/B3: 4.11626
Sterimol/B4: 10.0344	Sterimol/L: 14.6995

Surface and Volume Properties
Accessible surface: 596.982	Positive charged surface: 408.685	Negative charged surface: 188.297	Volume: 344.375
Hydrophobic surface: 519.288	Hydrophilic surface: 77.694

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules

MMs03153486
PUBCHEM-ZINC04677739