MMsINC Database Search


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

MMsINC code: MMs02288249

Type: Neutral
Formula: C₁₈H₂₃N₅O₃

SMILES:

O=C1NC(=Nc2n(cnc12)COCCO)Nc1ccc(cc1)CCCC

InChI:

InChI=1/C18H23N5O3/c1-2-3-4-13-5-7-14(8-6-13)20-18-21-16-15(17(25)22-18)19-11-23(16)12-26-10-9-24/h5-8,11,24H,2-4,9-10,12H2,1H3,(H2,20,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7502 kcal/mol

Physical Properties
Molecular Weight: 357.414 g/mol	logS: -4.48412	SlogP: 2.30147	Reactive groups: 0

Topological Properties
Globularity: 0.0415871	Sterimol/B1: 2.47703	Sterimol/B2: 4.49673	Sterimol/B3: 4.78651
Sterimol/B4: 8.42201	Sterimol/L: 16.7538

Surface and Volume Properties
Accessible surface: 658.586	Positive charged surface: 480.267	Negative charged surface: 178.319	Volume: 340.5
Hydrophobic surface: 448.115	Hydrophilic surface: 210.471

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.