MMsINC Database Search


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MMsINC code: MMs02467908

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

O1C2C(NCC2)C(=O)N2C(CCC2)C(=O)NCCc2ccc1cc2

InChI:

InChI=1/C18H23N3O3/c22-17-14-2-1-11-21(14)18(23)16-15(8-10-19-16)24-13-5-3-12(4-6-13)7-9-20-17/h3-6,14-16,19H,1-2,7-11H2,(H,20,22)/t14-,15+,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.689 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -2.52821	SlogP: 0.45917	Reactive groups: 0

Topological Properties
Globularity: 0.17055	Sterimol/B1: 2.10313	Sterimol/B2: 2.41545	Sterimol/B3: 4.96786
Sterimol/B4: 8.2399	Sterimol/L: 13.2357

Surface and Volume Properties
Accessible surface: 493.534	Positive charged surface: 370.665	Negative charged surface: 122.868	Volume: 309.625
Hydrophobic surface: 413.723	Hydrophilic surface: 79.811

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.