MMsINC Database Search


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

MMsINC code: MMs02150452

Type: Neutral
Formula: C₂₃H₂₆N₂O₃

SMILES:

O(C)c1cc2c(cc1OC)CCN(C(=O)c1[nH]c3c(c1)c(cc(c3)C)C)C2C

InChI:

InChI=1/C23H26N2O3/c1-13-8-14(2)17-11-20(24-19(17)9-13)23(26)25-7-6-16-10-21(27-4)22(28-5)12-18(16)15(25)3/h8-12,15,24H,6-7H2,1-5H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.659 kcal/mol

Physical Properties
Molecular Weight: 378.472 g/mol	logS: -5.19542	SlogP: 4.65691	Reactive groups: 0

Topological Properties
Globularity: 0.0293352	Sterimol/B1: 3.03524	Sterimol/B2: 3.04455	Sterimol/B3: 3.81273
Sterimol/B4: 7.40115	Sterimol/L: 18.2161

Surface and Volume Properties
Accessible surface: 666.409	Positive charged surface: 457.385	Negative charged surface: 203.312	Volume: 374.75
Hydrophobic surface: 585.126	Hydrophilic surface: 81.283

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.