MMsINC Database Search


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

MMsINC code: MMs02351069

Type: Neutral
Formula: C₂₄H₃₀N₂O

SMILES:

Oc1ccc(\N=C\c2ccc(N3CCC4(CCCCC4)CC3)cc2C)cc1

InChI:

InChI=1/C24H30N2O/c1-19-17-22(26-15-13-24(14-16-26)11-3-2-4-12-24)8-5-20(19)18-25-21-6-9-23(27)10-7-21/h5-10,17-18,27H,2-4,11-16H2,1H3/b25-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.591 kcal/mol

Physical Properties
Molecular Weight: 362.517 g/mol	logS: -6.57721	SlogP: 6.00192	Reactive groups: 0

Topological Properties
Globularity: 0.0312827	Sterimol/B1: 2.47456	Sterimol/B2: 3.35703	Sterimol/B3: 3.72732
Sterimol/B4: 6.10138	Sterimol/L: 21.0899

Surface and Volume Properties
Accessible surface: 647.844	Positive charged surface: 452.336	Negative charged surface: 195.507	Volume: 378.5
Hydrophobic surface: 573.225	Hydrophilic surface: 74.619

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.