MMsINC Database Search


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MMsINC code: MMs00652380

Type: Neutral
Formula: C₂₅H₂₉NO₃

SMILES:

O1CCC(CC1(CC)C)(CCN1C(=O)c2c(cccc2)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C25H29NO3/c1-4-24(3)17-25(14-16-29-24,19-11-9-18(2)10-12-19)13-15-26-22(27)20-7-5-6-8-21(20)23(26)28/h5-12H,4,13-17H2,1-3H3/t24-,25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.854 kcal/mol

Physical Properties
Molecular Weight: 391.511 g/mol	logS: -5.74012	SlogP: 4.89822	Reactive groups: 0

Topological Properties
Globularity: 0.137978	Sterimol/B1: 2.28376	Sterimol/B2: 2.89759	Sterimol/B3: 5.34011
Sterimol/B4: 11.4111	Sterimol/L: 16.1187

Surface and Volume Properties
Accessible surface: 638.439	Positive charged surface: 412.475	Negative charged surface: 225.964	Volume: 390.375
Hydrophobic surface: 550.187	Hydrophilic surface: 88.252

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.