MMsINC Database Search


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MMsINC code: MMs00634480

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

o1c2c(cc(cc2)CC)c(C)c1C(=O)NCc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0785 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -6.09715	SlogP: 4.50859	Reactive groups: 0

Topological Properties
Globularity: 0.0384477	Sterimol/B1: 2.49264	Sterimol/B2: 3.11017	Sterimol/B3: 4.96834
Sterimol/B4: 6.48886	Sterimol/L: 19.6248

Surface and Volume Properties
Accessible surface: 620.296	Positive charged surface: 414.402	Negative charged surface: 200.432	Volume: 325
Hydrophobic surface: 533.951	Hydrophilic surface: 86.345

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.