MMsINC Database Search


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MMsINC code: MMs00730924

Type: Neutral
Formula: C₂₀H₂₅NO₂

SMILES:

O(CCNC(=O)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C

InChI:

InChI=1/C20H25NO2/c1-15-5-11-18(12-6-15)23-14-13-21-19(22)16-7-9-17(10-8-16)20(2,3)4/h5-12H,13-14H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8831 kcal/mol

Physical Properties
Molecular Weight: 311.425 g/mol	logS: -5.86923	SlogP: 4.10132	Reactive groups: 0

Topological Properties
Globularity: 0.0400641	Sterimol/B1: 2.47926	Sterimol/B2: 3.40596	Sterimol/B3: 3.84048
Sterimol/B4: 7.55626	Sterimol/L: 18.6662

Surface and Volume Properties
Accessible surface: 623.261	Positive charged surface: 395.269	Negative charged surface: 227.992	Volume: 331.375
Hydrophobic surface: 526.531	Hydrophilic surface: 96.73

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.