MMsINC Database Search


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MMsINC code: MMs00624685

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)N(Cc1ccccc1)C(C)C

InChI:

InChI=1/C21H25NO3/c1-16(2)22(15-18-8-6-5-7-9-18)21(23)13-11-17-10-12-19(24-3)20(14-17)25-4/h5-14,16H,15H2,1-4H3/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.175 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -4.45392	SlogP: 4.4206	Reactive groups: 0

Topological Properties
Globularity: 0.0919886	Sterimol/B1: 2.45273	Sterimol/B2: 2.46926	Sterimol/B3: 6.01453
Sterimol/B4: 7.86021	Sterimol/L: 16.6407

Surface and Volume Properties
Accessible surface: 621.26	Positive charged surface: 427.406	Negative charged surface: 193.854	Volume: 348.375
Hydrophobic surface: 537.461	Hydrophilic surface: 83.799

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.