MMsINC Database Search


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MMsINC code: MMs00339802

Type: Ionized
Formula: C₁₅H₂₁N₂O₄+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1cc2OCCOc2cc1

InChI:

InChI=1/C15H20N2O4/c18-15(16-3-4-17-5-7-19-8-6-17)12-1-2-13-14(11-12)21-10-9-20-13/h1-2,11H,3-10H2,(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2527 kcal/mol

Physical Properties
Molecular Weight: 293.343 g/mol	logS: -1.94559	SlogP: -0.8973	Reactive groups: 0

Topological Properties
Globularity: 0.0353702	Sterimol/B1: 2.81326	Sterimol/B2: 3.26376	Sterimol/B3: 3.69896
Sterimol/B4: 5.52983	Sterimol/L: 17.6966

Surface and Volume Properties
Accessible surface: 543.215	Positive charged surface: 438.746	Negative charged surface: 104.47	Volume: 284
Hydrophobic surface: 440.167	Hydrophilic surface: 103.048

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs00339801
ASINEX-ZINC04476143