MMsINC Database Search


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MMsINC code: MMs01613086

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NC1CCCCCC1

InChI:

InChI=1/C17H21N3O2/c21-16(19-13-7-3-1-2-4-8-13)11-20-12-18-15-10-6-5-9-14(15)17(20)22/h5-6,9-10,12-13H,1-4,7-8,11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9853 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -4.14067	SlogP: 2.6412	Reactive groups: 0

Topological Properties
Globularity: 0.0944037	Sterimol/B1: 2.32732	Sterimol/B2: 3.86554	Sterimol/B3: 4.09556
Sterimol/B4: 5.80639	Sterimol/L: 16.6521

Surface and Volume Properties
Accessible surface: 548.062	Positive charged surface: 375.903	Negative charged surface: 172.159	Volume: 293.25
Hydrophobic surface: 443.232	Hydrophilic surface: 104.83

Pharmacophoric Properties
Hydrogen bond donors: 1	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.