MMsINC Database Search


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MMsINC code: MMs00265502

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

o1nc(nc1CCC(=O)NCCCOC)-c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1731 kcal/mol

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

Topological Properties
Globularity: 0.0287272	Sterimol/B1: 2.12788	Sterimol/B2: 2.35101	Sterimol/B3: 4.6427
Sterimol/B4: 6.61131	Sterimol/L: 20.8903

Surface and Volume Properties
Accessible surface: 608.532	Positive charged surface: 435.731	Negative charged surface: 172.801	Volume: 299.625
Hydrophobic surface: 515.427	Hydrophilic surface: 93.105

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.