MMsINC Database Search


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MMsINC code: MMs01706732

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

o1nc(cc1C(OCC(=O)c1cc(n(CCC=2CCCCC=2)c1C)C)=O)C

InChI:

InChI=1/C21H26N2O4/c1-14-11-20(27-22-14)21(25)26-13-19(24)18-12-15(2)23(16(18)3)10-9-17-7-5-4-6-8-17/h7,11-12H,4-6,8-10,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.604 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -3.90988	SlogP: 4.59796	Reactive groups: 0

Topological Properties
Globularity: 0.0163227	Sterimol/B1: 2.73465	Sterimol/B2: 3.36291	Sterimol/B3: 3.61278
Sterimol/B4: 6.38195	Sterimol/L: 22.6761

Surface and Volume Properties
Accessible surface: 680.227	Positive charged surface: 430.95	Negative charged surface: 249.277	Volume: 368.5
Hydrophobic surface: 555.161	Hydrophilic surface: 125.066

Pharmacophoric Properties
Hydrogen bond donors: 0	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.