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PUBCHEM-ZINC05999278

MMsINC code: MMs03483353

Type: Ionized
Formula: C₁₈H₂₅N₂O₃-

SMILES:

O=C([O-])C(NC(=O)NC1CCCCCCC1)Cc1ccccc1

InChI:

InChI=1/C18H26N2O3/c21-17(22)16(13-14-9-5-4-6-10-14)20-18(23)19-15-11-7-2-1-3-8-12-15/h4-6,9-10,15-16H,1-3,7-8,11-13H2,(H,21,22)(H2,19,20,23)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8224 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 317.409 g/mol	logS: -4.19157	SlogP: 1.75967	Reactive groups: 1

Topological Properties
Globularity: 0.108542	Sterimol/B1: 2.51545	Sterimol/B2: 3.39858	Sterimol/B3: 3.57435
Sterimol/B4: 9.03854	Sterimol/L: 13.7102

Surface and Volume Properties
Accessible surface: 563.959	Positive charged surface: 378.509	Negative charged surface: 185.45	Volume: 323.25
Hydrophobic surface: 435.617	Hydrophilic surface: 128.342

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

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Parent related molecule:

MMs03483352
PUBCHEM-ZINC05999278