MMsINC Database Search


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

MMsINC code: MMs00322243

Type: Neutral
Formula: C₁₅H₂₁N₃O₃

SMILES:

O1CCN(CC1)CCCNC(=O)C(=O)Nc1ccccc1

InChI:

InChI=1/C15H21N3O3/c19-14(15(20)17-13-5-2-1-3-6-13)16-7-4-8-18-9-11-21-12-10-18/h1-3,5-6H,4,7-12H2,(H,16,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1673 kcal/mol

Physical Properties
Molecular Weight: 291.351 g/mol	logS: -2.15068	SlogP: 0.4636	Reactive groups: 0

Topological Properties
Globularity: 0.0277981	Sterimol/B1: 2.85311	Sterimol/B2: 2.87971	Sterimol/B3: 3.42841
Sterimol/B4: 5.15591	Sterimol/L: 19.3346

Surface and Volume Properties
Accessible surface: 568.008	Positive charged surface: 421.319	Negative charged surface: 146.689	Volume: 287.875
Hydrophobic surface: 453.259	Hydrophilic surface: 114.749

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00322244
ASINEX-ZINC04269233