MMsINC Database Search


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

MMsINC code: MMs02398479

Type: Neutral
Formula: C₂₂H₂₁NO

SMILES:

O=C(N(C(c1ccccc1)(c1ccccc1)c1ccccc1)C)C

InChI:

InChI=1/C22H21NO/c1-18(24)23(2)22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.325 kcal/mol

Physical Properties
Molecular Weight: 315.416 g/mol	logS: -4.96818	SlogP: 4.7683	Reactive groups: 0

Topological Properties
Globularity: 0.791709	Sterimol/B1: 2.47027	Sterimol/B2: 5.18028	Sterimol/B3: 6.44711
Sterimol/B4: 7.95677	Sterimol/L: 11.3734

Surface and Volume Properties
Accessible surface: 538.867	Positive charged surface: 322.007	Negative charged surface: 216.86	Volume: 323.625
Hydrophobic surface: 523.908	Hydrophilic surface: 14.959

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.