MMsINC Database Search


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MMsINC code: MMs02006707

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C)c1ccc(cc1)C(=O)NCCC1=Cc2cc(C)c(cc2NC1=O)C

InChI:

InChI=1/C21H22N2O3/c1-13-10-17-12-16(21(25)23-19(17)11-14(13)2)8-9-22-20(24)15-4-6-18(26-3)7-5-15/h4-7,10-12H,8-9H2,1-3H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3038 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -5.04539	SlogP: 3.46764	Reactive groups: 0

Topological Properties
Globularity: 0.0384433	Sterimol/B1: 2.31596	Sterimol/B2: 3.43967	Sterimol/B3: 4.2211
Sterimol/B4: 6.81834	Sterimol/L: 21.3874

Surface and Volume Properties
Accessible surface: 641.106	Positive charged surface: 411.312	Negative charged surface: 229.794	Volume: 343.25
Hydrophobic surface: 525.485	Hydrophilic surface: 115.621

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.