MMsINC Database Search


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MMsINC code: MMs00970908

Type: Neutral
Formula: C₁₉H₂₃N₅O

SMILES:

O=C(NCc1ccc(cc1)C)CCC=1C(=Nc2n(nc(n2)C)C=1C)C

InChI:

InChI=1/C19H23N5O/c1-12-5-7-16(8-6-12)11-20-18(25)10-9-17-13(2)21-19-22-15(4)23-24(19)14(17)3/h5-8H,9-11H2,1-4H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1551 kcal/mol

Physical Properties
Molecular Weight: 337.427 g/mol	logS: -3.84981	SlogP: 3.59494	Reactive groups: 0

Topological Properties
Globularity: 0.0703439	Sterimol/B1: 2.48645	Sterimol/B2: 2.89559	Sterimol/B3: 5.71574
Sterimol/B4: 6.59226	Sterimol/L: 20.3239

Surface and Volume Properties
Accessible surface: 647.727	Positive charged surface: 399.239	Negative charged surface: 248.488	Volume: 338.125
Hydrophobic surface: 514.537	Hydrophilic surface: 133.19

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.