MMsINC Database Search


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MMsINC code: MMs03420142

Type: Neutral
Formula: C₂₁H₂₅NO₂

SMILES:

O(C)c1ccccc1CNC(=O)\C=C/c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H25NO2/c1-21(2,3)18-12-9-16(10-13-18)11-14-20(23)22-15-17-7-5-6-8-19(17)24-4/h5-14H,15H2,1-4H3,(H,22,23)/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.152 kcal/mol

Physical Properties
Molecular Weight: 323.436 g/mol	logS: -5.87469	SlogP: 4.5887	Reactive groups: 0

Topological Properties
Globularity: 0.0961567	Sterimol/B1: 2.59316	Sterimol/B2: 3.41915	Sterimol/B3: 4.97034
Sterimol/B4: 6.92801	Sterimol/L: 17.6069

Surface and Volume Properties
Accessible surface: 624.613	Positive charged surface: 422.161	Negative charged surface: 202.452	Volume: 339.75
Hydrophobic surface: 539.544	Hydrophilic surface: 85.069

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.