MMsINC Database Search


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MMsINC code: MMs01004628

Type: Neutral
Formula: C₁₈H₂₄N₂O₃

SMILES:

O=C1NC2=C(C=C1C(=O)NC1CCCCC1)C(=O)CC(C2)(C)C

InChI:

InChI=1/C18H24N2O3/c1-18(2)9-14-12(15(21)10-18)8-13(17(23)20-14)16(22)19-11-6-4-3-5-7-11/h8,11H,3-7,9-10H2,1-2H3,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4481 kcal/mol

Physical Properties
Molecular Weight: 316.401 g/mol	logS: -4.12827	SlogP: 2.1347	Reactive groups: 1

Topological Properties
Globularity: 0.0479763	Sterimol/B1: 3.27936	Sterimol/B2: 3.58621	Sterimol/B3: 3.6226
Sterimol/B4: 4.99625	Sterimol/L: 17.6629

Surface and Volume Properties
Accessible surface: 560.214	Positive charged surface: 381.404	Negative charged surface: 178.809	Volume: 307.375
Hydrophobic surface: 394.669	Hydrophilic surface: 165.545

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.