MMsINC Database Search


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

MMsINC code: MMs00233349

Type: Neutral
Formula: C₂₂H₂₁NO

SMILES:

O=C(N(Cc1ccccc1)Cc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C22H21NO/c1-18-12-14-21(15-13-18)22(24)23(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-15H,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.01 kcal/mol

Physical Properties
Molecular Weight: 315.416 g/mol	logS: -5.43474	SlogP: 5.37042	Reactive groups: 0

Topological Properties
Globularity: 0.108012	Sterimol/B1: 2.69767	Sterimol/B2: 5.0154	Sterimol/B3: 5.73745
Sterimol/B4: 7.58529	Sterimol/L: 14.08

Surface and Volume Properties
Accessible surface: 580.294	Positive charged surface: 321.292	Negative charged surface: 259.002	Volume: 331.875
Hydrophobic surface: 541.903	Hydrophilic surface: 38.391

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.