MMsINC Database Search


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

MMsINC code: MMs02557350

Type: Neutral
Formula: C₂₁H₂₆N₄

SMILES:

n1c(nc2c(cccc2)c1N(CC(C)C)CC(C)C)-c1cccnc1

InChI:

InChI=1/C21H26N4/c1-15(2)13-25(14-16(3)4)21-18-9-5-6-10-19(18)23-20(24-21)17-8-7-11-22-12-17/h5-12,15-16H,13-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.3 kcal/mol

Physical Properties
Molecular Weight: 334.467 g/mol	logS: -5.26211	SlogP: 4.8102	Reactive groups: 0

Topological Properties
Globularity: 0.200591	Sterimol/B1: 2.13208	Sterimol/B2: 3.42084	Sterimol/B3: 6.23757
Sterimol/B4: 10.5894	Sterimol/L: 14.9802

Surface and Volume Properties
Accessible surface: 596.859	Positive charged surface: 397.377	Negative charged surface: 191.604	Volume: 353.75
Hydrophobic surface: 477.758	Hydrophilic surface: 119.101

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.