MMsINC Database Search


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MMsINC code: MMs01370379

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

O=C1N(CC(=O)NCc2ccccc2)C(=O)NC12CCCCCC2

InChI:

InChI=1/C18H23N3O3/c22-15(19-12-14-8-4-3-5-9-14)13-21-16(23)18(20-17(21)24)10-6-1-2-7-11-18/h3-5,8-9H,1-2,6-7,10-13H2,(H,19,22)(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6059 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -3.96132	SlogP: 2.214	Reactive groups: 0

Topological Properties
Globularity: 0.0593916	Sterimol/B1: 3.57246	Sterimol/B2: 3.76828	Sterimol/B3: 3.89026
Sterimol/B4: 3.93725	Sterimol/L: 18.6894

Surface and Volume Properties
Accessible surface: 584.334	Positive charged surface: 374.309	Negative charged surface: 210.026	Volume: 316
Hydrophobic surface: 459.677	Hydrophilic surface: 124.657

Pharmacophoric Properties
Hydrogen bond donors: 2	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.