MMsINC Database Search


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

MMsINC code: MMs00854555

Type: Neutral
Formula: C₁₉H₂₁N₅

SMILES:

n12nc(nc1NC(CC2c1ccc(cc1)CC)c1ccccc1)N

InChI:

InChI=1/C19H21N5/c1-2-13-8-10-15(11-9-13)17-12-16(14-6-4-3-5-7-14)21-19-22-18(20)23-24(17)19/h3-11,16-17H,2,12H2,1H3,(H3,20,21,22,23)/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0958 kcal/mol

Physical Properties
Molecular Weight: 319.412 g/mol	logS: -5.47376	SlogP: 3.75997	Reactive groups: 0

Topological Properties
Globularity: 0.148334	Sterimol/B1: 3.48388	Sterimol/B2: 4.29103	Sterimol/B3: 4.77015
Sterimol/B4: 6.86745	Sterimol/L: 15.5359

Surface and Volume Properties
Accessible surface: 577.658	Positive charged surface: 375.595	Negative charged surface: 202.063	Volume: 318.75
Hydrophobic surface: 409.25	Hydrophilic surface: 168.408

Pharmacophoric Properties
Hydrogen bond donors: 2	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.