MMsINC Database Search


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

MMsINC code: MMs02150451

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.948 kcal/mol

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

Topological Properties
Globularity: 0.0366253	Sterimol/B1: 3.11491	Sterimol/B2: 3.24262	Sterimol/B3: 3.88025
Sterimol/B4: 7.48845	Sterimol/L: 18.0286

Surface and Volume Properties
Accessible surface: 663.09	Positive charged surface: 454.764	Negative charged surface: 202.748	Volume: 374.125
Hydrophobic surface: 584.075	Hydrophilic surface: 79.015

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.