MMsINC Database Search


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

MMsINC code: MMs01754519

Type: Neutral
Formula: C₂₀H₂₅N₅

SMILES:

n1cnc2n(ncc2c1NC1CC(CC(C1)C)(C)C)-c1ccccc1

InChI:

InChI=1/C20H25N5/c1-14-9-15(11-20(2,3)10-14)24-18-17-12-23-25(19(17)22-13-21-18)16-7-5-4-6-8-16/h4-8,12-15H,9-11H2,1-3H3,(H,21,22,24)/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2172 kcal/mol

Physical Properties
Molecular Weight: 335.455 g/mol	logS: -6.17735	SlogP: 4.4422	Reactive groups: 0

Topological Properties
Globularity: 0.0739527	Sterimol/B1: 2.2846	Sterimol/B2: 2.49295	Sterimol/B3: 5.50622
Sterimol/B4: 6.73001	Sterimol/L: 18.3701

Surface and Volume Properties
Accessible surface: 612.578	Positive charged surface: 425.038	Negative charged surface: 182.402	Volume: 343.75
Hydrophobic surface: 485.664	Hydrophilic surface: 126.914

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