MMsINC Database Search


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MMsINC code: MMs02323876

Type: Ionized
Formula: C₁₃H₂₁N₂O₃+

SMILES:

OCC[NH+](C(Cc1ccccc1)C(=O)N)CCO

InChI:

InChI=1/C13H20N2O3/c14-13(18)12(15(6-8-16)7-9-17)10-11-4-2-1-3-5-11/h1-5,12,16-17H,6-10H2,(H2,14,18)/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4447 kcal/mol

Physical Properties
Molecular Weight: 253.322 g/mol	logS: -1.16689	SlogP: -2.04753	Reactive groups: 0

Topological Properties
Globularity: 0.373263	Sterimol/B1: 3.49451	Sterimol/B2: 4.88409	Sterimol/B3: 4.96966
Sterimol/B4: 5.29017	Sterimol/L: 11.3766

Surface and Volume Properties
Accessible surface: 454.729	Positive charged surface: 335.258	Negative charged surface: 119.471	Volume: 256.5
Hydrophobic surface: 306.829	Hydrophilic surface: 147.9

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02323875
NCID-ZINC01692070