MMsINC Database Search


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

MMsINC code: MMs01207012

Type: Neutral
Formula: C₂₅H₃₀N₂O

SMILES:

O=C(Nc1ccc(cc1)C(C)C)c1n(Cc2cc(ccc2)C)c(C)c(C)c1C

InChI:

InChI=1/C25H30N2O/c1-16(2)22-10-12-23(13-11-22)26-25(28)24-19(5)18(4)20(6)27(24)15-21-9-7-8-17(3)14-21/h7-14,16H,15H2,1-6H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.91 kcal/mol

Physical Properties
Molecular Weight: 374.528 g/mol	logS: -6.22553	SlogP: 6.41218	Reactive groups: 0

Topological Properties
Globularity: 0.0786685	Sterimol/B1: 2.24733	Sterimol/B2: 2.56433	Sterimol/B3: 5.1152
Sterimol/B4: 10.1391	Sterimol/L: 16.511

Surface and Volume Properties
Accessible surface: 674.005	Positive charged surface: 413.776	Negative charged surface: 260.229	Volume: 399.5
Hydrophobic surface: 591.246	Hydrophilic surface: 82.759

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

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.