MMsINC Database Search


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MMsINC code: MMs00109128

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O=C(N)c1ccc(NC(=O)NC(C)(C)c2cc(ccc2)C(C)=C)cc1

InChI:

InChI=1/C20H23N3O2/c1-13(2)15-6-5-7-16(12-15)20(3,4)23-19(25)22-17-10-8-14(9-11-17)18(21)24/h5-12H,1H2,2-4H3,(H2,21,24)(H2,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.589 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -5.52972	SlogP: 4.1869	Reactive groups: 0

Topological Properties
Globularity: 0.0366652	Sterimol/B1: 2.71541	Sterimol/B2: 2.86156	Sterimol/B3: 4.35926
Sterimol/B4: 7.33553	Sterimol/L: 18.1821

Surface and Volume Properties
Accessible surface: 623.001	Positive charged surface: 377.464	Negative charged surface: 245.537	Volume: 338.625
Hydrophobic surface: 415.309	Hydrophilic surface: 207.692

Pharmacophoric Properties
Hydrogen bond donors: 3	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.