MMsINC Database Search


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

MMsINC code: MMs03405857

Type: Ionized
Formula: C₂₂H₃₃N₂O₂+

SMILES:

Oc1ccc(cc1)C(NCCCC)C([NH2+]CCCC)c1ccc(O)cc1

InChI:

InChI=1/C22H32N2O2/c1-3-5-15-23-21(17-7-11-19(25)12-8-17)22(24-16-6-4-2)18-9-13-20(26)14-10-18/h7-14,21-26H,3-6,15-16H2,1-2H3/p+1/t21-,22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5938 kcal/mol

Physical Properties
Molecular Weight: 357.518 g/mol	logS: -4.00033	SlogP: 3.8244	Reactive groups: 0

Topological Properties
Globularity: 0.0928854	Sterimol/B1: 3.41476	Sterimol/B2: 4.13144	Sterimol/B3: 7.60815
Sterimol/B4: 7.95883	Sterimol/L: 18.5194

Surface and Volume Properties
Accessible surface: 705.342	Positive charged surface: 507.337	Negative charged surface: 198.005	Volume: 392.625
Hydrophobic surface: 553.178	Hydrophilic surface: 152.164

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs03405856
PUBCHEM-ZINC05831522