MMsINC Database Search


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MMsINC code: MMs00613990

Type: Neutral
Formula: C₁₈H₂₀N₄O

SMILES:

O1CCN(CC1)c1nc2c(n1NCc1ccccc1)cccc2

InChI:

InChI=1/C18H20N4O/c1-2-6-15(7-3-1)14-19-22-17-9-5-4-8-16(17)20-18(22)21-10-12-23-13-11-21/h1-9,19H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.853 kcal/mol

Physical Properties
Molecular Weight: 308.385 g/mol	logS: -3.98441	SlogP: 2.883	Reactive groups: 0

Topological Properties
Globularity: 0.0951037	Sterimol/B1: 3.36708	Sterimol/B2: 3.84237	Sterimol/B3: 6.34746
Sterimol/B4: 6.56013	Sterimol/L: 14.3788

Surface and Volume Properties
Accessible surface: 562.619	Positive charged surface: 371.673	Negative charged surface: 190.946	Volume: 307.25
Hydrophobic surface: 498.848	Hydrophilic surface: 63.771

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.