MMsINC Database Search


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

MMsINC code: MMs01432718

Type: Neutral
Formula: C₂₃H₂₆N₂O

SMILES:

O(C)c1cc2nc(N3CCC(CC3)Cc3ccccc3)cc(c2cc1)C

InChI:

InChI=1/C23H26N2O/c1-17-14-23(24-22-16-20(26-2)8-9-21(17)22)25-12-10-19(11-13-25)15-18-6-4-3-5-7-18/h3-9,14,16,19H,10-13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.401 kcal/mol

Physical Properties
Molecular Weight: 346.474 g/mol	logS: -5.50792	SlogP: 5.01089	Reactive groups: 0

Topological Properties
Globularity: 0.0530078	Sterimol/B1: 2.12099	Sterimol/B2: 3.89855	Sterimol/B3: 4.21451
Sterimol/B4: 7.81153	Sterimol/L: 18.9235

Surface and Volume Properties
Accessible surface: 635.223	Positive charged surface: 441.594	Negative charged surface: 188.319	Volume: 362.75
Hydrophobic surface: 597.023	Hydrophilic surface: 38.2

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.