MMsINC Database Search


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MMsINC code: MMs01343732

Type: Neutral
Formula: C₂₀H₃₀N₂O₃

SMILES:

Oc1ccc(cc1)C=C(C(=O)NCCC(C)C)C(=O)NCCC(C)C

InChI:

InChI=1/C20H30N2O3/c1-14(2)9-11-21-19(24)18(20(25)22-12-10-15(3)4)13-16-5-7-17(23)8-6-16/h5-8,13-15,23H,9-12H2,1-4H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1335 kcal/mol

Physical Properties
Molecular Weight: 346.471 g/mol	logS: -4.97588	SlogP: 3.1002	Reactive groups: 0

Topological Properties
Globularity: 0.0721298	Sterimol/B1: 2.29174	Sterimol/B2: 5.04738	Sterimol/B3: 5.39526
Sterimol/B4: 6.92338	Sterimol/L: 17.2249

Surface and Volume Properties
Accessible surface: 677.239	Positive charged surface: 462.782	Negative charged surface: 214.457	Volume: 362.875
Hydrophobic surface: 475.1	Hydrophilic surface: 202.139

Pharmacophoric Properties
Hydrogen bond donors: 3	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.