MMsINC Database Search


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

MMsINC code: MMs00984400

Type: Neutral
Formula: C₂₃H₂₆N₂O

SMILES:

O=C(NC(Cc1ccccc1)CC)C(n1cccc1)Cc1ccccc1

InChI:

InChI=1/C23H26N2O/c1-2-21(17-19-11-5-3-6-12-19)24-23(26)22(25-15-9-10-16-25)18-20-13-7-4-8-14-20/h3-16,21-22H,2,17-18H2,1H3,(H,24,26)/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7756 kcal/mol

Physical Properties
Molecular Weight: 346.474 g/mol	logS: -4.0824	SlogP: 4.50484	Reactive groups: 0

Topological Properties
Globularity: 0.156571	Sterimol/B1: 2.46916	Sterimol/B2: 2.57443	Sterimol/B3: 6.53918
Sterimol/B4: 9.25421	Sterimol/L: 15.0085

Surface and Volume Properties
Accessible surface: 623.025	Positive charged surface: 381.69	Negative charged surface: 241.335	Volume: 367.875
Hydrophobic surface: 583.305	Hydrophilic surface: 39.72

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

Ions/Tautomers related molecules: no related molecules available.