MMsINC Database Search


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MMsINC code: MMs00624042

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C(NCC(C)C)c1ccccc1NC(=O)\C=C\c1ccccc1

InChI:

InChI=1/C20H22N2O2/c1-15(2)14-21-20(24)17-10-6-7-11-18(17)22-19(23)13-12-16-8-4-3-5-9-16/h3-13,15H,14H2,1-2H3,(H,21,24)(H,22,23)/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2461 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.73757	SlogP: 3.7243	Reactive groups: 0

Topological Properties
Globularity: 0.0306429	Sterimol/B1: 2.08678	Sterimol/B2: 2.61816	Sterimol/B3: 3.79077
Sterimol/B4: 10.072	Sterimol/L: 18.0751

Surface and Volume Properties
Accessible surface: 618.673	Positive charged surface: 367.572	Negative charged surface: 251.101	Volume: 331.625
Hydrophobic surface: 512.917	Hydrophilic surface: 105.756

Pharmacophoric Properties
Hydrogen bond donors: 2	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.