MMsINC Database Search


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MMsINC code: MMs02119907

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O(C(=O)C1CN(CC1C(=O)c1ccc(cc1)C)c1ccccc1)C

InChI:

InChI=1/C20H21NO3/c1-14-8-10-15(11-9-14)19(22)17-12-21(13-18(17)20(23)24-2)16-6-4-3-5-7-16/h3-11,17-18H,12-13H2,1-2H3/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.153 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -3.95543	SlogP: 3.10332	Reactive groups: 0

Topological Properties
Globularity: 0.0736581	Sterimol/B1: 3.16567	Sterimol/B2: 3.37762	Sterimol/B3: 4.155
Sterimol/B4: 6.48347	Sterimol/L: 17.194

Surface and Volume Properties
Accessible surface: 567.83	Positive charged surface: 368.237	Negative charged surface: 199.592	Volume: 319.375
Hydrophobic surface: 507.114	Hydrophilic surface: 60.716

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

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.