MMsINC Database Search


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MMsINC code: MMs01147792

Type: Neutral
Formula: C₂₀H₃₄N₂O₃

SMILES:

o1c(C)c(cc1C)C(=O)N(CCCCCC)CCC(=O)NC(CC)C

InChI:

InChI=1/C20H34N2O3/c1-6-8-9-10-12-22(13-11-19(23)21-15(3)7-2)20(24)18-14-16(4)25-17(18)5/h14-15H,6-13H2,1-5H3,(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2204 kcal/mol

Physical Properties
Molecular Weight: 350.503 g/mol	logS: -4.63577	SlogP: 4.22374	Reactive groups: 0

Topological Properties
Globularity: 0.111018	Sterimol/B1: 3.52868	Sterimol/B2: 5.12738	Sterimol/B3: 5.54271
Sterimol/B4: 8.12691	Sterimol/L: 17.6607

Surface and Volume Properties
Accessible surface: 702.037	Positive charged surface: 491.64	Negative charged surface: 210.398	Volume: 381.125
Hydrophobic surface: 571.802	Hydrophilic surface: 130.235

Pharmacophoric Properties
Hydrogen bond donors: 1	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.