MMsINC Database Search


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

MMsINC code: MMs00879271

Type: Neutral
Formula: C₁₉H₂₀N₄

SMILES:

n12ncnc1NC(CC2c1ccccc1)c1ccc(cc1)CC

InChI:

InChI=1/C19H20N4/c1-2-14-8-10-15(11-9-14)17-12-18(16-6-4-3-5-7-16)23-19(22-17)20-13-21-23/h3-11,13,17-18H,2,12H2,1H3,(H,20,21,22)/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0511 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -5.15114	SlogP: 4.17777	Reactive groups: 0

Topological Properties
Globularity: 0.176447	Sterimol/B1: 3.26234	Sterimol/B2: 4.58506	Sterimol/B3: 4.89614
Sterimol/B4: 7.25388	Sterimol/L: 14.5519

Surface and Volume Properties
Accessible surface: 555.89	Positive charged surface: 359.669	Negative charged surface: 196.222	Volume: 306.5
Hydrophobic surface: 432.393	Hydrophilic surface: 123.497

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.