MMsINC Database Search


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MMsINC code: MMs00911695

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.513 kcal/mol

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

Topological Properties
Globularity: 0.0333092	Sterimol/B1: 3.14591	Sterimol/B2: 3.7796	Sterimol/B3: 3.89106
Sterimol/B4: 4.54561	Sterimol/L: 19.0795

Surface and Volume Properties
Accessible surface: 604.258	Positive charged surface: 379.438	Negative charged surface: 224.82	Volume: 345.25
Hydrophobic surface: 497.668	Hydrophilic surface: 106.59

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.