MMsINC Database Search


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MMsINC code: MMs01174080

Type: Neutral
Formula: C₂₀H₃₄N₂O₃

SMILES:

o1c(C)c(cc1C)C(=O)N(CCC(C)C)CCC(=O)NCCC(C)C

InChI:

InChI=1/C20H34N2O3/c1-14(2)7-10-21-19(23)9-12-22(11-8-15(3)4)20(24)18-13-16(5)25-17(18)6/h13-15H,7-12H2,1-6H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4024 kcal/mol

Physical Properties
Molecular Weight: 350.503 g/mol	logS: -4.82378	SlogP: 3.93714	Reactive groups: 0

Topological Properties
Globularity: 0.0580728	Sterimol/B1: 2.56697	Sterimol/B2: 2.86578	Sterimol/B3: 4.57187
Sterimol/B4: 8.99979	Sterimol/L: 18.0273

Surface and Volume Properties
Accessible surface: 687.236	Positive charged surface: 474.429	Negative charged surface: 212.808	Volume: 377.625
Hydrophobic surface: 538.159	Hydrophilic surface: 149.077

Pharmacophoric Properties
Hydrogen bond donors: 1	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.