MMsINC Database Search


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MMsINC code: MMs00631677

Type: Neutral
Formula: C₁₉H₂₅N₃O

SMILES:

O=C1NC(=NC(C)=C1CCC(C)C)N1CCc2c(C1)cccc2

InChI:

InChI=1/C19H25N3O/c1-13(2)8-9-17-14(3)20-19(21-18(17)23)22-11-10-15-6-4-5-7-16(15)12-22/h4-7,13H,8-12H2,1-3H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5574 kcal/mol

Physical Properties
Molecular Weight: 311.429 g/mol	logS: -4.73759	SlogP: 3.50707	Reactive groups: 0

Topological Properties
Globularity: 0.0433186	Sterimol/B1: 2.26531	Sterimol/B2: 2.73498	Sterimol/B3: 4.07742
Sterimol/B4: 6.87676	Sterimol/L: 18.3275

Surface and Volume Properties
Accessible surface: 585.393	Positive charged surface: 400.386	Negative charged surface: 185.007	Volume: 323.625
Hydrophobic surface: 469.651	Hydrophilic surface: 115.742

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.