MMsINC Database Search


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MMsINC code: MMs00911694

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O=C1N(C(=O)c2c1cc(cc2)C(=O)N1CCCCC1C)c1ccc(cc1)C

InChI:

InChI=1/C22H22N2O3/c1-14-6-9-17(10-7-14)24-21(26)18-11-8-16(13-19(18)22(24)27)20(25)23-12-4-3-5-15(23)2/h6-11,13,15H,3-5,12H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.384 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -5.35401	SlogP: 3.81022	Reactive groups: 0

Topological Properties
Globularity: 0.0374499	Sterimol/B1: 3.19442	Sterimol/B2: 3.80574	Sterimol/B3: 3.933
Sterimol/B4: 4.51197	Sterimol/L: 19.1537

Surface and Volume Properties
Accessible surface: 613.714	Positive charged surface: 385.972	Negative charged surface: 227.742	Volume: 346.625
Hydrophobic surface: 505.432	Hydrophilic surface: 108.282

Pharmacophoric Properties
Hydrogen bond donors: 0	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.