MMsINC Database Search


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MMsINC code: MMs00774018

Type: Neutral
Formula: C₂₅H₃₅NO₃

SMILES:

Oc1c(cc(cc1C(C)(C)C)CCCOC(=O)CNc1ccccc1)C(C)(C)C

InChI:

InChI=1/C25H35NO3/c1-24(2,3)20-15-18(16-21(23(20)28)25(4,5)6)11-10-14-29-22(27)17-26-19-12-8-7-9-13-19/h7-9,12-13,15-16,26,28H,10-11,14,17H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.756 kcal/mol

Physical Properties
Molecular Weight: 397.559 g/mol	logS: -6.67096	SlogP: 5.57507	Reactive groups: 1

Topological Properties
Globularity: 0.0575968	Sterimol/B1: 2.42969	Sterimol/B2: 3.6672	Sterimol/B3: 4.78982
Sterimol/B4: 9.76625	Sterimol/L: 20.5902

Surface and Volume Properties
Accessible surface: 751.656	Positive charged surface: 501.203	Negative charged surface: 250.453	Volume: 422.125
Hydrophobic surface: 573.409	Hydrophilic surface: 178.247

Pharmacophoric Properties
Hydrogen bond donors: 2	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.