MMsINC Database Search


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

MMsINC code: MMs03375049

Type: Ionized
Formula: C₂₃H₂₃NO₂

SMILES:

OCC([NH2+]Cc1cc2c3c(c4c(cc3)cccc4)ccc2cc1)(C[O-])C

InChI:

InChI=1/C23H22NO2/c1-23(14-25,15-26)24-13-16-6-7-18-9-10-20-19-5-3-2-4-17(19)8-11-21(20)22(18)12-16/h2-12,24-25H,13-15H2,1H3/q-1/p+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1105 kcal/mol

Physical Properties
Molecular Weight: 345.442 g/mol	logS: -6.72828	SlogP: 3.6575	Reactive groups: 0

Topological Properties
Globularity: 0.0355365	Sterimol/B1: 2.48256	Sterimol/B2: 3.10695	Sterimol/B3: 4.77927
Sterimol/B4: 6.94979	Sterimol/L: 18.1897

Surface and Volume Properties
Accessible surface: 600.301	Positive charged surface: 327.059	Negative charged surface: 242.473	Volume: 352.125
Hydrophobic surface: 495.573	Hydrophilic surface: 104.728

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 1	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:

MMs03375048
PUBCHEM-ZINC05761718