MMsINC Database Search


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

MMsINC code: MMs02084154

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

OCCNC(=O)C(=O)Nc1cc2N(CCCc2cc1)C(=O)C1CC1

InChI:

InChI=1/C17H21N3O4/c21-9-7-18-15(22)16(23)19-13-6-5-11-2-1-8-20(14(11)10-13)17(24)12-3-4-12/h5-6,10,12,21H,1-4,7-9H2,(H,18,22)(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.432 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -2.3476	SlogP: 0.42277	Reactive groups: 0

Topological Properties
Globularity: 0.0261409	Sterimol/B1: 2.67433	Sterimol/B2: 3.46456	Sterimol/B3: 3.79429
Sterimol/B4: 7.1586	Sterimol/L: 18.0447

Surface and Volume Properties
Accessible surface: 599.449	Positive charged surface: 422.269	Negative charged surface: 177.18	Volume: 310.125
Hydrophobic surface: 393.858	Hydrophilic surface: 205.591

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.