MMsINC Database Search


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

MMsINC code: MMs02653060

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

O=C(N1CCCC1)CC(Cc1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H24N2O/c25-22(24-12-6-7-13-24)15-18(14-17-8-2-1-3-9-17)20-16-23-21-11-5-4-10-19(20)21/h1-5,8-11,16,18,23H,6-7,12-15H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.733 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -4.22807	SlogP: 4.50667	Reactive groups: 0

Topological Properties
Globularity: 0.143739	Sterimol/B1: 2.92247	Sterimol/B2: 3.62968	Sterimol/B3: 4.92042
Sterimol/B4: 8.09243	Sterimol/L: 15.5725

Surface and Volume Properties
Accessible surface: 598.984	Positive charged surface: 413.949	Negative charged surface: 185.035	Volume: 346
Hydrophobic surface: 549.667	Hydrophilic surface: 49.317

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

Ions/Tautomers related molecules: no related molecules available.