MMsINC Database Search


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MMsINC code: MMs01058868

Type: Neutral
Formula: C₁₈H₂₀N₄O

SMILES:

O=C(NCCC(C)C)c1ccc(-n2c3ncccc3nc2)cc1

InChI:

InChI=1/C18H20N4O/c1-13(2)9-11-20-18(23)14-5-7-15(8-6-14)22-12-21-16-4-3-10-19-17(16)22/h3-8,10,12-13H,9,11H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0998 kcal/mol

Physical Properties
Molecular Weight: 308.385 g/mol	logS: -5.20692	SlogP: 3.1964	Reactive groups: 0

Topological Properties
Globularity: 0.0309986	Sterimol/B1: 2.54832	Sterimol/B2: 3.29556	Sterimol/B3: 4.10012
Sterimol/B4: 6.18571	Sterimol/L: 18.9767

Surface and Volume Properties
Accessible surface: 584.041	Positive charged surface: 392.454	Negative charged surface: 191.587	Volume: 308.75
Hydrophobic surface: 465.524	Hydrophilic surface: 118.517

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.