MMsINC Database Search


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

MMsINC code: MMs01396647

Type: Neutral
Formula: C₁₈H₂₁N₅O₃

SMILES:

O(C)c1ccccc1C(=O)NCC(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C18H21N5O3/c1-26-15-6-3-2-5-14(15)17(25)21-13-16(24)22-9-11-23(12-10-22)18-19-7-4-8-20-18/h2-8H,9-13H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.851 kcal/mol

Physical Properties
Molecular Weight: 355.398 g/mol	logS: -3.02316	SlogP: 0.5638	Reactive groups: 0

Topological Properties
Globularity: 0.0339248	Sterimol/B1: 2.53125	Sterimol/B2: 3.55919	Sterimol/B3: 3.98063
Sterimol/B4: 7.4039	Sterimol/L: 19.4485

Surface and Volume Properties
Accessible surface: 625.166	Positive charged surface: 483.776	Negative charged surface: 141.39	Volume: 334.375
Hydrophobic surface: 516.78	Hydrophilic surface: 108.386

Pharmacophoric Properties
Hydrogen bond donors: 1	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.