MMsINC Database Search


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MMsINC code: MMs00270128

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

o1nc(nc1CCC(=O)NCCCOC)-c1cc(ccc1)C

InChI:

InChI=1/C16H21N3O3/c1-12-5-3-6-13(11-12)16-18-15(22-19-16)8-7-14(20)17-9-4-10-21-2/h3,5-6,11H,4,7-10H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8004 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -4.09158	SlogP: 2.13029	Reactive groups: 0

Topological Properties
Globularity: 0.0278485	Sterimol/B1: 2.33007	Sterimol/B2: 3.7076	Sterimol/B3: 4.6557
Sterimol/B4: 4.88071	Sterimol/L: 21.6673

Surface and Volume Properties
Accessible surface: 619.148	Positive charged surface: 438.616	Negative charged surface: 180.532	Volume: 302.125
Hydrophobic surface: 514.1	Hydrophilic surface: 105.048

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.