MMsINC Database Search


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MMsINC code: MMs00605784

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O(C)c1cc2c(cc1C(=O)Nc1c(cccc1C)CC)cccc2

InChI:

InChI=1/C21H21NO2/c1-4-15-11-7-8-14(2)20(15)22-21(23)18-12-16-9-5-6-10-17(16)13-19(18)24-3/h5-13H,4H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.826 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -6.11929	SlogP: 4.97149	Reactive groups: 0

Topological Properties
Globularity: 0.18407	Sterimol/B1: 2.36146	Sterimol/B2: 4.4694	Sterimol/B3: 6.51973
Sterimol/B4: 7.91132	Sterimol/L: 16.1872

Surface and Volume Properties
Accessible surface: 578.242	Positive charged surface: 361.765	Negative charged surface: 206.225	Volume: 326.125
Hydrophobic surface: 536.653	Hydrophilic surface: 41.589

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.