MMsINC Database Search


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

MMsINC code: MMs02609233

Type: Neutral
Formula: C₂₁H₂₀N₄

SMILES:

[nH]1cc(c2c1cccc2)CCNc1ncc(cn1)-c1ccc(cc1)C

InChI:

InChI=1/C21H20N4/c1-15-6-8-16(9-7-15)18-13-24-21(25-14-18)22-11-10-17-12-23-20-5-3-2-4-19(17)20/h2-9,12-14,23H,10-11H2,1H3,(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6065 kcal/mol

Physical Properties
Molecular Weight: 328.419 g/mol	logS: -5.70551	SlogP: 4.58789	Reactive groups: 0

Topological Properties
Globularity: 0.0449854	Sterimol/B1: 3.25521	Sterimol/B2: 3.73137	Sterimol/B3: 4.50417
Sterimol/B4: 5.52625	Sterimol/L: 19.5899

Surface and Volume Properties
Accessible surface: 625.396	Positive charged surface: 395.571	Negative charged surface: 214.685	Volume: 334.75
Hydrophobic surface: 523.441	Hydrophilic surface: 101.955

Pharmacophoric Properties
Hydrogen bond donors: 2	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.