MMsINC Database Search


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

MMsINC code: MMs03636541

Type: Ionized
Formula: C₂₁H₂₃N₂O₂+

SMILES:

O(CC)c1cc2c(cc1OC)CC[NH2+]C2c1c2c(ncc1)cccc2

InChI:

InChI=1/C21H22N2O2/c1-3-25-20-13-17-14(12-19(20)24-2)8-10-23-21(17)16-9-11-22-18-7-5-4-6-15(16)18/h4-7,9,11-13,21,23H,3,8,10H2,1-2H3/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2385 kcal/mol

Physical Properties
Molecular Weight: 335.427 g/mol	logS: -4.06927	SlogP: 2.94647	Reactive groups: 0

Topological Properties
Globularity: 0.140488	Sterimol/B1: 2.28859	Sterimol/B2: 3.86783	Sterimol/B3: 5.60815
Sterimol/B4: 10.7899	Sterimol/L: 16.0042

Surface and Volume Properties
Accessible surface: 606.981	Positive charged surface: 461.233	Negative charged surface: 142.683	Volume: 341.875
Hydrophobic surface: 521.99	Hydrophilic surface: 84.991

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03636540
PUBCHEM-ZINC06246853