MMsINC Database Search


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

MMsINC code: MMs03186673

Type: Neutral
Formula: C₁₉H₂₃N₅

SMILES:

n1c(nc(-n2nc(cc2C)C)cc1NCC(C)c1ccccc1)C

InChI:

InChI=1/C19H23N5/c1-13(17-8-6-5-7-9-17)12-20-18-11-19(22-16(4)21-18)24-15(3)10-14(2)23-24/h5-11,13H,12H2,1-4H3,(H,20,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6123 kcal/mol

Physical Properties
Molecular Weight: 321.428 g/mol	logS: -3.51084	SlogP: 3.80316	Reactive groups: 0

Topological Properties
Globularity: 0.0565915	Sterimol/B1: 2.05389	Sterimol/B2: 2.89176	Sterimol/B3: 4.04337
Sterimol/B4: 10.7428	Sterimol/L: 15.8342

Surface and Volume Properties
Accessible surface: 634.628	Positive charged surface: 402.275	Negative charged surface: 232.353	Volume: 333.75
Hydrophobic surface: 536.041	Hydrophilic surface: 98.587

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.