MMsINC Database Search


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MMsINC code: MMs01005820

Type: Neutral
Formula: C₁₉H₂₂N₄O

SMILES:

O=C(NCc1ccccc1)CCc1nc2cccnc2n1CCC

InChI:

InChI=1/C19H22N4O/c1-2-13-23-17(22-16-9-6-12-20-19(16)23)10-11-18(24)21-14-15-7-4-3-5-8-15/h3-9,12H,2,10-11,13-14H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1386 kcal/mol

Physical Properties
Molecular Weight: 322.412 g/mol	logS: -3.89573	SlogP: 3.62307	Reactive groups: 0

Topological Properties
Globularity: 0.0653325	Sterimol/B1: 2.19899	Sterimol/B2: 3.644	Sterimol/B3: 4.09955
Sterimol/B4: 9.25107	Sterimol/L: 17.8885

Surface and Volume Properties
Accessible surface: 625.161	Positive charged surface: 424.552	Negative charged surface: 200.609	Volume: 329.25
Hydrophobic surface: 519.097	Hydrophilic surface: 106.064

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.