MMsINC Database Search


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

MMsINC code: MMs02155377

Type: Neutral
Formula: C₂₅H₂₄N₂O

SMILES:

O=C(N1c2c(N=C(CC1c1ccccc1)c1ccccc1)cccc2)CCC

InChI:

InChI=1/C25H24N2O/c1-2-11-25(28)27-23-17-10-9-16-21(23)26-22(19-12-5-3-6-13-19)18-24(27)20-14-7-4-8-15-20/h3-10,12-17,24H,2,11,18H2,1H3/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.136 kcal/mol

Physical Properties
Molecular Weight: 368.48 g/mol	logS: -6.22753	SlogP: 6.181	Reactive groups: 0

Topological Properties
Globularity: 0.265371	Sterimol/B1: 2.60884	Sterimol/B2: 3.71342	Sterimol/B3: 6.04837
Sterimol/B4: 9.217	Sterimol/L: 15.8132

Surface and Volume Properties
Accessible surface: 623.052	Positive charged surface: 374.421	Negative charged surface: 248.631	Volume: 376.75
Hydrophobic surface: 576.442	Hydrophilic surface: 46.61

Pharmacophoric Properties
Hydrogen bond donors: 0	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.