MMsINC Database Search


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MMsINC code: MMs01022624

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O=C(C)c1cc(NC(=O)CCCc2c3c(n(c2)CC)cccc3)ccc1

InChI:

InChI=1/C22H24N2O2/c1-3-24-15-18(20-11-4-5-12-21(20)24)9-7-13-22(26)23-19-10-6-8-17(14-19)16(2)25/h4-6,8,10-12,14-15H,3,7,9,13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9726 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -4.32342	SlogP: 5.09157	Reactive groups: 0

Topological Properties
Globularity: 0.0667687	Sterimol/B1: 2.82007	Sterimol/B2: 3.598	Sterimol/B3: 5.6138
Sterimol/B4: 6.26819	Sterimol/L: 18.3306

Surface and Volume Properties
Accessible surface: 659.914	Positive charged surface: 418.283	Negative charged surface: 237.36	Volume: 359.625
Hydrophobic surface: 545.91	Hydrophilic surface: 114.004

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.