MMsINC Database Search


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MMsINC code: MMs00708547

Type: Neutral
Formula: C₁₉H₂₅N₃O

SMILES:

O=C1NC(=NC(C)=C1CCCCC)N1CCc2c(C1)cccc2

InChI:

InChI=1/C19H25N3O/c1-3-4-5-10-17-14(2)20-19(21-18(17)23)22-12-11-15-8-6-7-9-16(15)13-22/h6-9H,3-5,10-13H2,1-2H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7485 kcal/mol

Physical Properties
Molecular Weight: 311.429 g/mol	logS: -4.73759	SlogP: 3.65117	Reactive groups: 0

Topological Properties
Globularity: 0.0338896	Sterimol/B1: 3.43335	Sterimol/B2: 3.57591	Sterimol/B3: 3.81273
Sterimol/B4: 5.21636	Sterimol/L: 19.467

Surface and Volume Properties
Accessible surface: 593.589	Positive charged surface: 417.885	Negative charged surface: 175.704	Volume: 324.5
Hydrophobic surface: 489.932	Hydrophilic surface: 103.657

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.