MMsINC Database Search


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MMsINC code: MMs00537563

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(CC)c1ccccc1\C=N\NC(=O)COc1ccc(cc1)CCCC

InChI:

InChI=1/C21H26N2O3/c1-3-5-8-17-11-13-19(14-12-17)26-16-21(24)23-22-15-18-9-6-7-10-20(18)25-4-2/h6-7,9-15H,3-5,8,16H2,1-2H3,(H,23,24)/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.513 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -6.01214	SlogP: 3.95697	Reactive groups: 0

Topological Properties
Globularity: 0.0182586	Sterimol/B1: 2.05471	Sterimol/B2: 4.58542	Sterimol/B3: 4.68488
Sterimol/B4: 6.08918	Sterimol/L: 22.9807

Surface and Volume Properties
Accessible surface: 697.897	Positive charged surface: 482.851	Negative charged surface: 215.046	Volume: 366.25
Hydrophobic surface: 574.767	Hydrophilic surface: 123.13

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.