MMsINC Database Search


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

MMsINC code: MMs00694381

Type: Neutral
Formula: C₂₅H₂₆N₂O

SMILES:

O=C(N1CCN(CC1)c1ccccc1)CC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H26N2O/c28-25(27-18-16-26(17-19-27)23-14-8-3-9-15-23)20-24(21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-15,24H,16-20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.661 kcal/mol

Physical Properties
Molecular Weight: 370.496 g/mol	logS: -4.88146	SlogP: 4.5574	Reactive groups: 0

Topological Properties
Globularity: 0.0885478	Sterimol/B1: 2.34736	Sterimol/B2: 3.92448	Sterimol/B3: 4.43169
Sterimol/B4: 9.2381	Sterimol/L: 17.1939

Surface and Volume Properties
Accessible surface: 667.085	Positive charged surface: 424.442	Negative charged surface: 242.643	Volume: 385.875
Hydrophobic surface: 637.372	Hydrophilic surface: 29.713

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.