MMsINC Database Search


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

MMsINC code: MMs02999957

Type: Neutral
Formula: C₁₇H₂₅N₃O₄

SMILES:

O1CCN(CC1)CCNC(=O)CC(NCc1ccccc1)C(O)=O

InChI:

InChI=1/C17H25N3O4/c21-16(18-6-7-20-8-10-24-11-9-20)12-15(17(22)23)19-13-14-4-2-1-3-5-14/h1-5,15,19H,6-13H2,(H,18,21)(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3785 kcal/mol

Physical Properties
Molecular Weight: 335.404 g/mol	logS: -1.36508	SlogP: 0.3343	Reactive groups: 0

Topological Properties
Globularity: 0.054244	Sterimol/B1: 2.42349	Sterimol/B2: 3.13419	Sterimol/B3: 4.56161
Sterimol/B4: 9.94785	Sterimol/L: 17.5266

Surface and Volume Properties
Accessible surface: 629.047	Positive charged surface: 468.057	Negative charged surface: 160.99	Volume: 330.25
Hydrophobic surface: 479.29	Hydrophilic surface: 149.757

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs02999958
PUBCHEM-ZINC03136121