MMsINC Database Search


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

MMsINC code: MMs00817924

Type: Neutral
Formula: C₂₅H₃₆N₂O

SMILES:

O(CCCCCC)c1ccc(cc1)CN1CCN(CC1)c1cccc(C)c1C

InChI:

InChI=1/C25H36N2O/c1-4-5-6-7-19-28-24-13-11-23(12-14-24)20-26-15-17-27(18-16-26)25-10-8-9-21(2)22(25)3/h8-14H,4-7,15-20H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.648 kcal/mol

Physical Properties
Molecular Weight: 380.576 g/mol	logS: -5.88633	SlogP: 5.85114	Reactive groups: 0

Topological Properties
Globularity: 0.0445927	Sterimol/B1: 3.00312	Sterimol/B2: 3.84088	Sterimol/B3: 4.9253
Sterimol/B4: 7.77239	Sterimol/L: 22.9137

Surface and Volume Properties
Accessible surface: 752.512	Positive charged surface: 556.171	Negative charged surface: 196.341	Volume: 420.25
Hydrophobic surface: 705.034	Hydrophilic surface: 47.478

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs00817925
CHEMBRIDGE-ZINC04980541