MMsINC Database Search


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

MMsINC code: MMs02445567

Type: Neutral
Formula: C₁₉H₂₄N₆

SMILES:

N=1C(N(c2ccccc2)C(=NC=1N)N)(CCCc1ccc(N)cc1)C

InChI:

InChI=1/C19H24N6/c1-19(13-5-6-14-9-11-15(20)12-10-14)24-17(21)23-18(22)25(19)16-7-3-2-4-8-16/h2-4,7-12H,5-6,13,20H2,1H3,(H4,21,22,23,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.794 kcal/mol

Physical Properties
Molecular Weight: 336.443 g/mol	logS: -4.7515	SlogP: 2.45727	Reactive groups: 0

Topological Properties
Globularity: 0.0784012	Sterimol/B1: 2.22887	Sterimol/B2: 4.52418	Sterimol/B3: 5.20612
Sterimol/B4: 6.81919	Sterimol/L: 17.2135

Surface and Volume Properties
Accessible surface: 615.014	Positive charged surface: 412.374	Negative charged surface: 202.64	Volume: 338.875
Hydrophobic surface: 389.034	Hydrophilic surface: 225.98

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

Ions/Tautomers related molecules: no related molecules available.