MMsINC Database Search


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MMsINC code: MMs01432785

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(CCN1C(=O)C2(NC1=O)CCc1c(C2)cccc1)c1cc(ccc1C)C

InChI:

InChI=1/C22H24N2O3/c1-15-7-8-16(2)19(13-15)27-12-11-24-20(25)22(23-21(24)26)10-9-17-5-3-4-6-18(17)14-22/h3-8,13H,9-12,14H2,1-2H3,(H,23,26)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.856 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -4.72861	SlogP: 3.16168	Reactive groups: 0

Topological Properties
Globularity: 0.134114	Sterimol/B1: 2.28377	Sterimol/B2: 4.87727	Sterimol/B3: 5.85166
Sterimol/B4: 7.11978	Sterimol/L: 16.4798

Surface and Volume Properties
Accessible surface: 624.88	Positive charged surface: 397.133	Negative charged surface: 227.746	Volume: 356.875
Hydrophobic surface: 558.874	Hydrophilic surface: 66.006

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.