MMsINC Database Search


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MMsINC code: MMs02040764

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(C)c1cc(ccc1OC)C1=NN(C(=O)C)C(C1)c1cc(ccc1)C

InChI:

InChI=1/C20H22N2O3/c1-13-6-5-7-16(10-13)18-12-17(21-22(18)14(2)23)15-8-9-19(24-3)20(11-15)25-4/h5-11,18H,12H2,1-4H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.082 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.34376	SlogP: 3.80532	Reactive groups: 0

Topological Properties
Globularity: 0.0716681	Sterimol/B1: 2.79806	Sterimol/B2: 3.50217	Sterimol/B3: 4.74365
Sterimol/B4: 8.16754	Sterimol/L: 17.1207

Surface and Volume Properties
Accessible surface: 623.938	Positive charged surface: 434.674	Negative charged surface: 189.264	Volume: 337.375
Hydrophobic surface: 564.194	Hydrophilic surface: 59.744

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.