MMsINC Database Search


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MMsINC code: MMs00257579

Type: Neutral
Formula: C₂₈H₃₅NO₂

SMILES:

O(CCC(C)C)c1ccc(cc1)-c1cc(nc(c1)C)-c1ccc(OCCC(C)C)cc1

InChI:

InChI=1/C28H35NO2/c1-20(2)14-16-30-26-10-6-23(7-11-26)25-18-22(5)29-28(19-25)24-8-12-27(13-9-24)31-17-15-21(3)4/h6-13,18-21H,14-17H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.296 kcal/mol

Physical Properties
Molecular Weight: 417.593 g/mol	logS: -8.48129	SlogP: 7.57382	Reactive groups: 0

Topological Properties
Globularity: 0.0142094	Sterimol/B1: 1.969	Sterimol/B2: 3.41597	Sterimol/B3: 3.42921
Sterimol/B4: 12.9586	Sterimol/L: 21.8563

Surface and Volume Properties
Accessible surface: 813.377	Positive charged surface: 519.58	Negative charged surface: 277.576	Volume: 455
Hydrophobic surface: 707.271	Hydrophilic surface: 106.106

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.