MMsINC Database Search


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

MMsINC code: MMs02911761

Type: Neutral
Formula: C₂₁H₂₀N₄

SMILES:

n1cnc2n(cc(c2c1NCCC)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H20N4/c1-2-13-22-20-19-18(16-9-5-3-6-10-16)14-25(21(19)24-15-23-20)17-11-7-4-8-12-17/h3-12,14-15H,2,13H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.242 kcal/mol

Physical Properties
Molecular Weight: 328.419 g/mol	logS: -6.59565	SlogP: 4.9094	Reactive groups: 0

Topological Properties
Globularity: 0.0496337	Sterimol/B1: 3.18882	Sterimol/B2: 3.20481	Sterimol/B3: 3.70307
Sterimol/B4: 8.22509	Sterimol/L: 17.3213

Surface and Volume Properties
Accessible surface: 602.499	Positive charged surface: 384.692	Negative charged surface: 212.116	Volume: 337
Hydrophobic surface: 510.3	Hydrophilic surface: 92.199

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.