MMsINC Database Search


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

MMsINC code: MMs00165177

Type: Neutral
Formula: C₁₉H₂₁N₅O₂

SMILES:

O(C(=O)C1CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1)CC

InChI:

InChI=1/C19H21N5O2/c1-2-26-19(25)14-8-10-23(11-9-14)17-16-12-22-24(18(16)21-13-20-17)15-6-4-3-5-7-15/h3-7,12-14H,2,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.373 kcal/mol

Physical Properties
Molecular Weight: 351.41 g/mol	logS: -4.33574	SlogP: 2.595	Reactive groups: 0

Topological Properties
Globularity: 0.0298801	Sterimol/B1: 2.38491	Sterimol/B2: 2.51577	Sterimol/B3: 4.12222
Sterimol/B4: 7.20105	Sterimol/L: 20.3937

Surface and Volume Properties
Accessible surface: 621.505	Positive charged surface: 443.901	Negative charged surface: 172.646	Volume: 335
Hydrophobic surface: 491.634	Hydrophilic surface: 129.871

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.