MMsINC Database Search


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

MMsINC code: MMs02668173

Type: Neutral
Formula: C₂₀H₂₃N₅O

SMILES:

O=C(NCCN1CCCC1)Cn1c2c(nc1-c1ncccc1)cccc2

InChI:

InChI=1/C20H23N5O/c26-19(22-11-14-24-12-5-6-13-24)15-25-18-9-2-1-7-16(18)23-20(25)17-8-3-4-10-21-17/h1-4,7-10H,5-6,11-15H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.715 kcal/mol

Physical Properties
Molecular Weight: 349.438 g/mol	logS: -3.71775	SlogP: 2.5767	Reactive groups: 0

Topological Properties
Globularity: 0.050968	Sterimol/B1: 2.70543	Sterimol/B2: 3.25148	Sterimol/B3: 3.97303
Sterimol/B4: 10.9862	Sterimol/L: 16.8322

Surface and Volume Properties
Accessible surface: 645.781	Positive charged surface: 455.84	Negative charged surface: 189.941	Volume: 346.625
Hydrophobic surface: 581.151	Hydrophilic surface: 64.63

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02668174
PUBCHEM-ZINC00383120