MMsINC Database Search


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MMsINC code: MMs00680335

Type: Neutral
Formula: C₂₄H₂₇NO₃

SMILES:

O1CCC(CC1(C)C)C(CCN1C(=O)c2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C24H27NO3/c1-24(2)16-18(13-15-28-24)19(17-8-4-3-5-9-17)12-14-25-22(26)20-10-6-7-11-21(20)23(25)27/h3-11,18-19H,12-16H2,1-2H3/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.787 kcal/mol

Physical Properties
Molecular Weight: 377.484 g/mol	logS: -5.2662	SlogP: 4.6617	Reactive groups: 0

Topological Properties
Globularity: 0.114973	Sterimol/B1: 2.23018	Sterimol/B2: 3.54708	Sterimol/B3: 5.63687
Sterimol/B4: 9.77325	Sterimol/L: 16.3237

Surface and Volume Properties
Accessible surface: 650.184	Positive charged surface: 410.483	Negative charged surface: 239.701	Volume: 377.875
Hydrophobic surface: 534.16	Hydrophilic surface: 116.024

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.