MMsINC Database Search


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MMsINC code: MMs02202048

Type: Neutral
Formula: C₂₉H₂₉N₃O₃

SMILES:

O(C(=O)c1ccc(cc1)-c1ncc(cc1)CCC)c1ccc(OCCCCCC)c(C#N)c1C#N

InChI:

InChI=1/C29H29N3O3/c1-3-5-6-7-17-34-27-15-16-28(25(19-31)24(27)18-30)35-29(33)23-12-10-22(11-13-23)26-14-9-21(8-4-2)20-32-26/h9-16,20H,3-8,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.178 kcal/mol

Physical Properties
Molecular Weight: 467.569 g/mol	logS: -8.65377	SlogP: 6.62274	Reactive groups: 0

Topological Properties
Globularity: 0.0156066	Sterimol/B1: 2.6731	Sterimol/B2: 3.78794	Sterimol/B3: 3.82264
Sterimol/B4: 7.32725	Sterimol/L: 29.3925

Surface and Volume Properties
Accessible surface: 867.786	Positive charged surface: 545.835	Negative charged surface: 315.999	Volume: 474.625
Hydrophobic surface: 653.049	Hydrophilic surface: 214.737

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.