MMsINC Database Search


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MMsINC code: MMs02822333

Type: Ionized
Formula: C₂₀H₂₈NO₂+

SMILES:

O(CC[NH2+]C(Cc1ccccc1)C)c1ccc(cc1)C(O)CC

InChI:

InChI=1/C20H27NO2/c1-3-20(22)18-9-11-19(12-10-18)23-14-13-21-16(2)15-17-7-5-4-6-8-17/h4-12,16,20-22H,3,13-15H2,1-2H3/p+1/t16-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5616 kcal/mol

Physical Properties
Molecular Weight: 314.449 g/mol	logS: -3.63439	SlogP: 2.79887	Reactive groups: 0

Topological Properties
Globularity: 0.0620822	Sterimol/B1: 3.51547	Sterimol/B2: 3.99437	Sterimol/B3: 5.23047
Sterimol/B4: 5.73236	Sterimol/L: 18.3542

Surface and Volume Properties
Accessible surface: 644.439	Positive charged surface: 442.054	Negative charged surface: 202.385	Volume: 347
Hydrophobic surface: 554.928	Hydrophilic surface: 89.511

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs02822332
PUBCHEM-ZINC01842862