MMsINC Database Search


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MMsINC code: MMs00594732

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O(C)c1cc2c(CC\C(=C\c3ccc(N(C)C)cc3)\C2=O)cc1

InChI:

InChI=1/C20H21NO2/c1-21(2)17-9-4-14(5-10-17)12-16-7-6-15-8-11-18(23-3)13-19(15)20(16)22/h4-5,8-13H,6-7H2,1-3H3/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.956 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -4.33013	SlogP: 3.97367	Reactive groups: 1

Topological Properties
Globularity: 0.0556497	Sterimol/B1: 2.35141	Sterimol/B2: 3.54798	Sterimol/B3: 4.47938
Sterimol/B4: 7.54609	Sterimol/L: 16.099

Surface and Volume Properties
Accessible surface: 571.134	Positive charged surface: 428.824	Negative charged surface: 142.31	Volume: 313.625
Hydrophobic surface: 547.323	Hydrophilic surface: 23.811

Pharmacophoric Properties
Hydrogen bond donors: 0	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.