MMsINC Database Search


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

MMsINC code: MMs02758588

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

OC(=O)CCC(=O)N1CC(N(C(C1)C)c1ccc(cc1)C)C

InChI:

InChI=1/C17H24N2O3/c1-12-4-6-15(7-5-12)19-13(2)10-18(11-14(19)3)16(20)8-9-17(21)22/h4-7,13-14H,8-11H2,1-3H3,(H,21,22)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.034 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -2.41573	SlogP: 2.28542	Reactive groups: 0

Topological Properties
Globularity: 0.0786694	Sterimol/B1: 2.5659	Sterimol/B2: 3.17997	Sterimol/B3: 4.39052
Sterimol/B4: 6.08726	Sterimol/L: 17.6992

Surface and Volume Properties
Accessible surface: 554.632	Positive charged surface: 375.436	Negative charged surface: 179.196	Volume: 302.5
Hydrophobic surface: 393.151	Hydrophilic surface: 161.481

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02758589
PUBCHEM-ZINC01019546