MMsINC Database Search


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

MMsINC code: MMs02005358

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O=C1CCCc2c1n(c1c2cc(cc1)C)CC(O)CNc1ccc(cc1)C

InChI:

InChI=1/C23H26N2O2/c1-15-6-9-17(10-7-15)24-13-18(26)14-25-21-11-8-16(2)12-20(21)19-4-3-5-22(27)23(19)25/h6-12,18,24,26H,3-5,13-14H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6638 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -4.63028	SlogP: 4.51651	Reactive groups: 0

Topological Properties
Globularity: 0.0461635	Sterimol/B1: 3.35981	Sterimol/B2: 4.18664	Sterimol/B3: 5.66803
Sterimol/B4: 6.45693	Sterimol/L: 18.55

Surface and Volume Properties
Accessible surface: 653.272	Positive charged surface: 419.495	Negative charged surface: 229.044	Volume: 371.375
Hydrophobic surface: 574.826	Hydrophilic surface: 78.446

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.