MMsINC Database Search


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MMsINC code: MMs00095537

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O(CC)c1cc2c(n(Cc3ccccc3)c(C)c2C(=O)C)cc1

InChI:

InChI=1/C20H21NO2/c1-4-23-17-10-11-19-18(12-17)20(15(3)22)14(2)21(19)13-16-8-6-5-7-9-16/h5-12H,4,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9073 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -4.33994	SlogP: 4.86572	Reactive groups: 0

Topological Properties
Globularity: 0.0839736	Sterimol/B1: 3.42396	Sterimol/B2: 4.23026	Sterimol/B3: 4.67792
Sterimol/B4: 8.01339	Sterimol/L: 15.3427

Surface and Volume Properties
Accessible surface: 574.026	Positive charged surface: 339.83	Negative charged surface: 229.335	Volume: 317.625
Hydrophobic surface: 496.275	Hydrophilic surface: 77.751

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.