MMsINC Database Search


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

PUBCHEM-ZINC06224689

MMsINC code: MMs03619705

Type: Ionized
Formula: C₁₉H₂₇N₂O₃-

SMILES:

O=C([O-])C(NC(=O)N1CCC(CC1)Cc1ccccc1)C(CC)C

InChI:

InChI=1/C19H28N2O3/c1-3-14(2)17(18(22)23)20-19(24)21-11-9-16(10-12-21)13-15-7-5-4-6-8-15/h4-8,14,16-17H,3,9-13H2,1-2H3,(H,20,24)(H,22,23)/p-1/t14-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1172 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 331.436 g/mol	logS: -3.77213	SlogP: 1.81527	Reactive groups: 0

Topological Properties
Globularity: 0.071757	Sterimol/B1: 2.57617	Sterimol/B2: 3.09785	Sterimol/B3: 4.53004
Sterimol/B4: 6.88651	Sterimol/L: 18.0909

Surface and Volume Properties
Accessible surface: 608.955	Positive charged surface: 399.139	Negative charged surface: 209.817	Volume: 343.375
Hydrophobic surface: 469.907	Hydrophilic surface: 139.048

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs03619704
PUBCHEM-ZINC06224689