MMsINC Database Search


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MMsINC code: MMs02668882

Type: Neutral
Formula: C₂₁H₂₅NO₂

SMILES:

O(C)c1cc2c(cc1OC)CCN=C2c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H25NO2/c1-21(2,3)16-8-6-14(7-9-16)20-17-13-19(24-5)18(23-4)12-15(17)10-11-22-20/h6-9,12-13H,10-11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.862 kcal/mol

Physical Properties
Molecular Weight: 323.436 g/mol	logS: -5.85667	SlogP: 4.39477	Reactive groups: 0

Topological Properties
Globularity: 0.055245	Sterimol/B1: 2.1071	Sterimol/B2: 4.75881	Sterimol/B3: 5.34234
Sterimol/B4: 6.4605	Sterimol/L: 16.6391

Surface and Volume Properties
Accessible surface: 588.879	Positive charged surface: 447.053	Negative charged surface: 141.827	Volume: 335
Hydrophobic surface: 506.269	Hydrophilic surface: 82.61

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.