MMsINC Database Search


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MMsINC code: MMs02874368

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

Oc1ccccc1N1C(=O)C(CC1=O)c1c2c(n(c1)CCCC)cccc2

InChI:

InChI=1/C22H22N2O3/c1-2-3-12-23-14-17(15-8-4-5-9-18(15)23)16-13-21(26)24(22(16)27)19-10-6-7-11-20(19)25/h4-11,14,16,25H,2-3,12-13H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2378 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -4.46914	SlogP: 4.4605	Reactive groups: 0

Topological Properties
Globularity: 0.0856794	Sterimol/B1: 2.36175	Sterimol/B2: 3.47069	Sterimol/B3: 4.24581
Sterimol/B4: 9.92613	Sterimol/L: 16.3554

Surface and Volume Properties
Accessible surface: 632.669	Positive charged surface: 372.753	Negative charged surface: 254.241	Volume: 353.75
Hydrophobic surface: 505.817	Hydrophilic surface: 126.852

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.