MMsINC Database Search


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MMsINC code: MMs00095669

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O=C(Nc1c2c(ccc1)cccc2)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C20H20N4O/c25-20(22-18-9-5-7-16-6-1-2-8-17(16)18)24-14-12-23(13-15-24)19-10-3-4-11-21-19/h1-11H,12-15H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.1 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -4.12379	SlogP: 3.5889	Reactive groups: 0

Topological Properties
Globularity: 0.0373511	Sterimol/B1: 2.946	Sterimol/B2: 3.05053	Sterimol/B3: 4.10822
Sterimol/B4: 7.0153	Sterimol/L: 18.1146

Surface and Volume Properties
Accessible surface: 588.27	Positive charged surface: 387.567	Negative charged surface: 190.447	Volume: 328.25
Hydrophobic surface: 538.459	Hydrophilic surface: 49.811

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.