MMsINC Database Search


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

NCID-ZINC05707302

MMsINC code: MMs02488147

Type: Ionized
Formula: C₂₁H₂₇N₂O₃+

SMILES:

O(C(=O)C(CO)C/1CC2[NH+](C\C\1=C\C)CCc1c2[nH]c2c1cccc2)C

InChI:

InChI=1/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,16-17,19,22,24H,8-12H2,1-2H3/p+1/b13-3-/t16-,17+,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9873 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 355.458 g/mol	logS: -2.76405	SlogP: 1.49317	Reactive groups: 0

Topological Properties
Globularity: 0.0876668	Sterimol/B1: 2.74437	Sterimol/B2: 2.84341	Sterimol/B3: 4.63317
Sterimol/B4: 8.26612	Sterimol/L: 15.6819

Surface and Volume Properties
Accessible surface: 607.719	Positive charged surface: 439.075	Negative charged surface: 162.621	Volume: 356.375
Hydrophobic surface: 494.856	Hydrophilic surface: 112.863

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02488146
NCID-ZINC05707302