MMsINC Database Search


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

MMsINC code: MMs01021333

Type: Neutral
Formula: C₂₀H₂₃N₅O₂

SMILES:

O=C1N(N=Cn2c1ccc2)CC(=O)N1CC(N(CC1)c1cc(ccc1)C)C

InChI:

InChI=1/C20H23N5O2/c1-15-5-3-6-17(11-15)24-10-9-22(12-16(24)2)19(26)13-25-20(27)18-7-4-8-23(18)14-21-25/h3-8,11,14,16H,9-10,12-13H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.886 kcal/mol

Physical Properties
Molecular Weight: 365.437 g/mol	logS: -3.29259	SlogP: 1.78102	Reactive groups: 0

Topological Properties
Globularity: 0.0586712	Sterimol/B1: 3.30716	Sterimol/B2: 3.50962	Sterimol/B3: 5.07255
Sterimol/B4: 5.28017	Sterimol/L: 19.6619

Surface and Volume Properties
Accessible surface: 635.611	Positive charged surface: 414.665	Negative charged surface: 220.946	Volume: 353
Hydrophobic surface: 476.191	Hydrophilic surface: 159.42

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.