MMsINC Database Search


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

MMsINC code: MMs03411667

Type: Neutral
Formula: C₂₃H₂₂N₂O

SMILES:

Oc1c2ncccc2c(cc1)\C=C\C1N(c2c(cc(cc2)C)C=C1)CC

InChI:

InChI=1/C23H22N2O/c1-3-25-19(11-8-18-15-16(2)6-12-21(18)25)10-7-17-9-13-22(26)23-20(17)5-4-14-24-23/h4-15,19,26H,3H2,1-2H3/b10-7+/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.381 kcal/mol

Physical Properties
Molecular Weight: 342.442 g/mol	logS: -5.24195	SlogP: 5.18392	Reactive groups: 0

Topological Properties
Globularity: 0.0790819	Sterimol/B1: 2.34125	Sterimol/B2: 2.56961	Sterimol/B3: 6.36519
Sterimol/B4: 7.6638	Sterimol/L: 17.8196

Surface and Volume Properties
Accessible surface: 622.691	Positive charged surface: 392.538	Negative charged surface: 223.934	Volume: 350.75
Hydrophobic surface: 515.763	Hydrophilic surface: 106.928

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.