MMsINC Database Search


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MMsINC code: MMs01479499

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)CC)C(=O)NC12CCCCC2

InChI:

InChI=1/C18H23N3O3/c1-2-13-6-8-14(9-7-13)19-15(22)12-21-16(23)18(20-17(21)24)10-4-3-5-11-18/h6-9H,2-5,10-12H2,1H3,(H,19,22)(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5224 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -4.4912	SlogP: 2.44217	Reactive groups: 0

Topological Properties
Globularity: 0.0459803	Sterimol/B1: 3.4292	Sterimol/B2: 3.7612	Sterimol/B3: 4.15979
Sterimol/B4: 5.51653	Sterimol/L: 18.3569

Surface and Volume Properties
Accessible surface: 590.051	Positive charged surface: 393.507	Negative charged surface: 196.544	Volume: 317.125
Hydrophobic surface: 441.535	Hydrophilic surface: 148.516

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.