MMsINC Database Search


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MMsINC code: MMs00889626

Type: Neutral
Formula: C₁₈H₂₅N₃O₃

SMILES:

o1c2c(nc1N1CC(CCC1)C(=O)NCCCOCC)cccc2

InChI:

InChI=1/C18H25N3O3/c1-2-23-12-6-10-19-17(22)14-7-5-11-21(13-14)18-20-15-8-3-4-9-16(15)24-18/h3-4,8-9,14H,2,5-7,10-13H2,1H3,(H,19,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2856 kcal/mol

Physical Properties
Molecular Weight: 331.416 g/mol	logS: -3.69709	SlogP: 2.587	Reactive groups: 0

Topological Properties
Globularity: 0.0259729	Sterimol/B1: 2.56466	Sterimol/B2: 3.43081	Sterimol/B3: 4.19869
Sterimol/B4: 8.45775	Sterimol/L: 18.7889

Surface and Volume Properties
Accessible surface: 646.966	Positive charged surface: 484.788	Negative charged surface: 162.178	Volume: 329.5
Hydrophobic surface: 533.661	Hydrophilic surface: 113.305

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

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.