MMsINC Database Search


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MMsINC code: MMs02610718

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

OC1CCN(CC1)c1nc(nc(c1)-c1ccncc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2012 kcal/mol

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

Topological Properties
Globularity: 0.0289249	Sterimol/B1: 2.43828	Sterimol/B2: 2.87252	Sterimol/B3: 3.40744
Sterimol/B4: 12.1476	Sterimol/L: 14.9159

Surface and Volume Properties
Accessible surface: 589.963	Positive charged surface: 391.072	Negative charged surface: 187.819	Volume: 328.5
Hydrophobic surface: 486.442	Hydrophilic surface: 103.521

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.