MMsINC Database Search


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MMsINC code: MMs02613451

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

OC1CCN(CC1)c1nc(nc(c1)-c1ccccc1)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4063 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -4.69895	SlogP: 3.1667	Reactive groups: 0

Topological Properties
Globularity: 0.0277442	Sterimol/B1: 2.869	Sterimol/B2: 3.07086	Sterimol/B3: 3.20952
Sterimol/B4: 11.8505	Sterimol/L: 15.4112

Surface and Volume Properties
Accessible surface: 589.009	Positive charged surface: 388.386	Negative charged surface: 189.551	Volume: 327.75
Hydrophobic surface: 487.116	Hydrophilic surface: 101.893

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.