MMsINC Database Search


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

MMsINC code: MMs03049838

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O(Cc1ccccc1)c1cc2c(cc1)C(NCC2)c1ccncc1C

InChI:

InChI=1/C22H22N2O/c1-16-14-23-11-10-20(16)22-21-8-7-19(13-18(21)9-12-24-22)25-15-17-5-3-2-4-6-17/h2-8,10-11,13-14,22,24H,9,12,15H2,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.328 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -3.79776	SlogP: 4.56599	Reactive groups: 0

Topological Properties
Globularity: 0.0999393	Sterimol/B1: 1.98089	Sterimol/B2: 3.38586	Sterimol/B3: 6.61249
Sterimol/B4: 7.31941	Sterimol/L: 16.5356

Surface and Volume Properties
Accessible surface: 597.284	Positive charged surface: 398.61	Negative charged surface: 198.674	Volume: 335.5
Hydrophobic surface: 556.609	Hydrophilic surface: 40.675

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs03049839
PUBCHEM-ZINC03703108