MMsINC Database Search


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

MMsINC code: MMs03330353

Type: Neutral
Formula: C₁₅H₂₇N₃O₄

SMILES:

OC(=O)C(NC(=O)CNC(=O)NC1CCCCC1)CC(C)C

InChI:

InChI=1/C15H27N3O4/c1-10(2)8-12(14(20)21)18-13(19)9-16-15(22)17-11-6-4-3-5-7-11/h10-12H,3-9H2,1-2H3,(H,18,19)(H,20,21)(H2,16,17,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.1492 kcal/mol

Physical Properties
Molecular Weight: 313.398 g/mol	logS: -2.8033	SlogP: 1.2338	Reactive groups: 1

Topological Properties
Globularity: 0.0466535	Sterimol/B1: 2.22362	Sterimol/B2: 2.72108	Sterimol/B3: 4.76046
Sterimol/B4: 6.91848	Sterimol/L: 18.5465

Surface and Volume Properties
Accessible surface: 604.363	Positive charged surface: 439.591	Negative charged surface: 164.772	Volume: 308.75
Hydrophobic surface: 373.973	Hydrophilic surface: 230.39

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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

MMs03330354
PUBCHEM-ZINC05633104