MMsINC Database Search


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MMsINC code: MMs01380520

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

O=C1N(CC(=O)N2CCCCC2C)C(=O)NC1(C)c1ccccc1

InChI:

InChI=1/C18H23N3O3/c1-13-8-6-7-11-20(13)15(22)12-21-16(23)18(2,19-17(21)24)14-9-4-3-5-10-14/h3-5,9-10,13H,6-8,11-12H2,1-2H3,(H,19,24)/t13-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6498 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -3.27754	SlogP: 2.1661	Reactive groups: 0

Topological Properties
Globularity: 0.0733512	Sterimol/B1: 2.19434	Sterimol/B2: 2.93508	Sterimol/B3: 4.86265
Sterimol/B4: 6.53368	Sterimol/L: 16.6266

Surface and Volume Properties
Accessible surface: 567.005	Positive charged surface: 373.745	Negative charged surface: 193.26	Volume: 317.5
Hydrophobic surface: 436.053	Hydrophilic surface: 130.952

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.