MMsINC Database Search


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MMsINC code: MMs02908239

Type: Neutral
Formula: C₂₇H₂₇NO₂

SMILES:

O(CC(=O)c1c2c(n(CC)c1-c1ccccc1)cccc2)c1c(C)c(ccc1C)C

InChI:

InChI=1/C27H27NO2/c1-5-28-23-14-10-9-13-22(23)25(26(28)21-11-7-6-8-12-21)24(29)17-30-27-19(3)16-15-18(2)20(27)4/h6-16H,5,17H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.667 kcal/mol

Physical Properties
Molecular Weight: 397.518 g/mol	logS: -7.23567	SlogP: 6.78156	Reactive groups: 0

Topological Properties
Globularity: 0.13286	Sterimol/B1: 2.89876	Sterimol/B2: 5.92499	Sterimol/B3: 6.5973
Sterimol/B4: 7.64198	Sterimol/L: 16.5668

Surface and Volume Properties
Accessible surface: 689.573	Positive charged surface: 398.522	Negative charged surface: 285.362	Volume: 411.125
Hydrophobic surface: 646.139	Hydrophilic surface: 43.434

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.