MMsINC Database Search


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MMsINC code: MMs00609231

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

o1c2c(cc(C)c(c2)C)c(C)c1C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C20H21NO3/c1-12-9-17-14(3)19(24-18(17)10-13(12)2)20(22)21-11-15-5-7-16(23-4)8-6-15/h5-10H,11H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3659 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -6.05585	SlogP: 4.56306	Reactive groups: 0

Topological Properties
Globularity: 0.0350102	Sterimol/B1: 3.2674	Sterimol/B2: 4.18091	Sterimol/B3: 4.67348
Sterimol/B4: 6.001	Sterimol/L: 18.4749

Surface and Volume Properties
Accessible surface: 610.668	Positive charged surface: 403.053	Negative charged surface: 201.707	Volume: 323.375
Hydrophobic surface: 547.31	Hydrophilic surface: 63.358

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.