MMsINC Database Search


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

MMsINC code: MMs02389566

Type: Neutral
Formula: C₂₈H₃₀N₂O₃

SMILES:

O1C2(c3c(cccc3)C1=O)c1c(Oc3c2ccc(N(CC)CC)c3)cc(N(CC)CC)cc1

InChI:

InChI=1/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)32-26-18-20(30(7-3)8-4)14-16-24(26)28(23)22-12-10-9-11-21(22)27(31)33-28/h9-18H,5-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.503 kcal/mol

Physical Properties
Molecular Weight: 442.559 g/mol	logS: -7.13742	SlogP: 6.2585	Reactive groups: 0

Topological Properties
Globularity: 0.07759	Sterimol/B1: 4.14475	Sterimol/B2: 5.25688	Sterimol/B3: 6.17889
Sterimol/B4: 7.87408	Sterimol/L: 18.2262

Surface and Volume Properties
Accessible surface: 731.274	Positive charged surface: 463.708	Negative charged surface: 267.566	Volume: 447.25
Hydrophobic surface: 562.754	Hydrophilic surface: 168.52

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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.