MMsINC Database Search


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MMsINC code: MMs01217038

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O(\C(=N\C(=O)c1ccc(cc1)C)\NCc1ccccc1)CC(C)C

InChI:

InChI=1/C20H24N2O2/c1-15(2)14-24-20(21-13-17-7-5-4-6-8-17)22-19(23)18-11-9-16(3)10-12-18/h4-12,15H,13-14H2,1-3H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9558 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -5.06248	SlogP: 4.22002	Reactive groups: 0

Topological Properties
Globularity: 0.121717	Sterimol/B1: 3.14258	Sterimol/B2: 4.75774	Sterimol/B3: 7.603
Sterimol/B4: 7.74925	Sterimol/L: 13.8099

Surface and Volume Properties
Accessible surface: 649.045	Positive charged surface: 406.483	Negative charged surface: 242.561	Volume: 339
Hydrophobic surface: 555.944	Hydrophilic surface: 93.101

Pharmacophoric Properties
Hydrogen bond donors: 1	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.