MMsINC Database Search


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

MMsINC code: MMs03027866

Type: Ionized
Formula: C₂₀H₂₅N₂O₂+

SMILES:

OC1c2c(cccc2)C(O)C1([NH+]1CCN(CC1)c1ccccc1)C

InChI:

InChI=1/C20H24N2O2/c1-20(18(23)16-9-5-6-10-17(16)19(20)24)22-13-11-21(12-14-22)15-7-3-2-4-8-15/h2-10,18-19,23-24H,11-14H2,1H3/p+1/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.556 kcal/mol

Physical Properties
Molecular Weight: 325.432 g/mol	logS: -3.14706	SlogP: 1.1218	Reactive groups: 0

Topological Properties
Globularity: 0.152698	Sterimol/B1: 1.969	Sterimol/B2: 4.23662	Sterimol/B3: 4.25948
Sterimol/B4: 7.96579	Sterimol/L: 15.0565

Surface and Volume Properties
Accessible surface: 564.209	Positive charged surface: 384.245	Negative charged surface: 179.964	Volume: 333.375
Hydrophobic surface: 466.192	Hydrophilic surface: 98.017

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03027865
PUBCHEM-ZINC03631847