MMsINC Database Search


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MMsINC code: MMs01467444

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(C(=O)c1cc(n(c1C)-c1ccc(cc1)C)C)CC(=O)N1CCCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7543 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -3.84913	SlogP: 3.57186	Reactive groups: 0

Topological Properties
Globularity: 0.0251284	Sterimol/B1: 3.20561	Sterimol/B2: 3.22802	Sterimol/B3: 3.33191
Sterimol/B4: 6.04784	Sterimol/L: 20.6584

Surface and Volume Properties
Accessible surface: 657.36	Positive charged surface: 442.738	Negative charged surface: 214.622	Volume: 359
Hydrophobic surface: 583.263	Hydrophilic surface: 74.097

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.