MMsINC Database Search


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MMsINC code: MMs00282782

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

O=C(NCc1ccncc1)C(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C16H21N3O2/c20-15(18-11-8-13-4-2-1-3-5-13)16(21)19-12-14-6-9-17-10-7-14/h4,6-7,9-10H,1-3,5,8,11-12H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7869 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -2.41279	SlogP: 1.9709	Reactive groups: 0

Topological Properties
Globularity: 0.047505	Sterimol/B1: 2.80828	Sterimol/B2: 3.57915	Sterimol/B3: 3.96398
Sterimol/B4: 4.81567	Sterimol/L: 18.6482

Surface and Volume Properties
Accessible surface: 573.446	Positive charged surface: 426.261	Negative charged surface: 147.186	Volume: 290.625
Hydrophobic surface: 438.51	Hydrophilic surface: 134.936

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.