MMsINC Database Search


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MMsINC code: MMs00435396

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

OC(=O)c1cc(NC(=O)CN2CCC(CC2)C(=O)c2ccc(cc2)C)ccc1

InChI:

InChI=1/C22H24N2O4/c1-15-5-7-16(8-6-15)21(26)17-9-11-24(12-10-17)14-20(25)23-19-4-2-3-18(13-19)22(27)28/h2-8,13,17H,9-12,14H2,1H3,(H,23,25)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.122 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.33629	SlogP: 3.22662	Reactive groups: 0

Topological Properties
Globularity: 0.0415642	Sterimol/B1: 2.75487	Sterimol/B2: 4.14872	Sterimol/B3: 4.96268
Sterimol/B4: 7.67195	Sterimol/L: 20.0525

Surface and Volume Properties
Accessible surface: 671.387	Positive charged surface: 426.264	Negative charged surface: 245.123	Volume: 368.5
Hydrophobic surface: 505.437	Hydrophilic surface: 165.95

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.