MMsINC Database Search


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MMsINC code: MMs00699041

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(C)c1cc(NC(=O)c2ccc(cc2C)C)ccc1NC(=O)CCCC

InChI:

InChI=1/C21H26N2O3/c1-5-6-7-20(24)23-18-11-9-16(13-19(18)26-4)22-21(25)17-10-8-14(2)12-15(17)3/h8-13H,5-7H2,1-4H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.366 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -5.79475	SlogP: 4.69304	Reactive groups: 0

Topological Properties
Globularity: 0.034386	Sterimol/B1: 2.64656	Sterimol/B2: 2.81314	Sterimol/B3: 4.23133
Sterimol/B4: 7.6348	Sterimol/L: 21.8256

Surface and Volume Properties
Accessible surface: 677.81	Positive charged surface: 477.404	Negative charged surface: 200.406	Volume: 358.25
Hydrophobic surface: 583.343	Hydrophilic surface: 94.467

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.