MMsINC Database Search


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

MMsINC code: MMs02171234

Type: Neutral
Formula: C₂₀H₂₅N₅O₂

SMILES:

O(C(=O)c1cnc2n(nc(c2c1N1CCC(n2cccc2)CC1)C)C)CC

InChI:

InChI=1/C20H25N5O2/c1-4-27-20(26)16-13-21-19-17(14(2)22-23(19)3)18(16)25-11-7-15(8-12-25)24-9-5-6-10-24/h5-6,9-10,13,15H,4,7-8,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.29 kcal/mol

Physical Properties
Molecular Weight: 367.453 g/mol	logS: -3.17422	SlogP: 3.55112	Reactive groups: 0

Topological Properties
Globularity: 0.0757477	Sterimol/B1: 2.18816	Sterimol/B2: 2.51759	Sterimol/B3: 4.46437
Sterimol/B4: 11.0545	Sterimol/L: 16.8548

Surface and Volume Properties
Accessible surface: 627.674	Positive charged surface: 452.501	Negative charged surface: 172.252	Volume: 359.125
Hydrophobic surface: 519.738	Hydrophilic surface: 107.936

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.