MMsINC Database Search


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MMsINC code: MMs00625963

Type: Neutral
Formula: C₂₃H₂₅NO₂

SMILES:

O(CC(NC(=O)c1cc2c(cc1)cccc2)C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C23H25NO2/c1-16(2)18-10-12-22(13-11-18)26-15-17(3)24-23(25)21-9-8-19-6-4-5-7-20(19)14-21/h4-14,16-17H,15H2,1-3H3,(H,24,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.563 kcal/mol

Physical Properties
Molecular Weight: 347.458 g/mol	logS: -7.08518	SlogP: 5.1605	Reactive groups: 0

Topological Properties
Globularity: 0.0349746	Sterimol/B1: 2.40667	Sterimol/B2: 2.72412	Sterimol/B3: 4.93415
Sterimol/B4: 7.91407	Sterimol/L: 20.7173

Surface and Volume Properties
Accessible surface: 659.181	Positive charged surface: 400.354	Negative charged surface: 249.221	Volume: 360.25
Hydrophobic surface: 565.995	Hydrophilic surface: 93.186

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.