MMsINC Database Search


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MMsINC code: MMs02169643

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C21H26N2O3/c1-21(2,3)26-20(25)23-18(14-16-10-6-4-7-11-16)19(24)22-15-17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3,(H,22,24)(H,23,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8203 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -4.5914	SlogP: 3.70517	Reactive groups: 0

Topological Properties
Globularity: 0.0747212	Sterimol/B1: 3.60503	Sterimol/B2: 3.99886	Sterimol/B3: 4.86918
Sterimol/B4: 5.31561	Sterimol/L: 17.7771

Surface and Volume Properties
Accessible surface: 633.62	Positive charged surface: 402.075	Negative charged surface: 231.545	Volume: 361.375
Hydrophobic surface: 513.134	Hydrophilic surface: 120.486

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