MMsINC Database Search


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MMsINC code: MMs00534632

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(CC(=O)N\N=C\c1ccc(OCC)cc1)c1ccc(cc1)CCCC

InChI:

InChI=1/C21H26N2O3/c1-3-5-6-17-7-11-20(12-8-17)26-16-21(24)23-22-15-18-9-13-19(14-10-18)25-4-2/h7-15H,3-6,16H2,1-2H3,(H,23,24)/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8802 kcal/mol

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

Topological Properties
Globularity: 0.0143295	Sterimol/B1: 2.02596	Sterimol/B2: 4.37988	Sterimol/B3: 4.61508
Sterimol/B4: 4.71463	Sterimol/L: 25.5458

Surface and Volume Properties
Accessible surface: 725.988	Positive charged surface: 485.636	Negative charged surface: 240.352	Volume: 367.5
Hydrophobic surface: 575.772	Hydrophilic surface: 150.216

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.