MMsINC Database Search


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MMsINC code: MMs01436198

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O=C(N)C1CCN(CC1)c1nc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C20H20N4O/c21-18(25)14-10-12-24(13-11-14)20-16-8-4-5-9-17(16)22-19(23-20)15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H2,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7222 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -5.64617	SlogP: 2.9985	Reactive groups: 0

Topological Properties
Globularity: 0.0649979	Sterimol/B1: 2.71539	Sterimol/B2: 3.47653	Sterimol/B3: 3.82608
Sterimol/B4: 10.4396	Sterimol/L: 16.0987

Surface and Volume Properties
Accessible surface: 580.555	Positive charged surface: 367.856	Negative charged surface: 203.944	Volume: 324.375
Hydrophobic surface: 445.907	Hydrophilic surface: 134.648

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.