MMsINC Database Search


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MMsINC code: MMs00687504

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O=C(NNC(C)C)c1nc(cc(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H20N4O/c1-14(2)23-24-20(25)19-21-17(15-9-5-3-6-10-15)13-18(22-19)16-11-7-4-8-12-16/h3-14,23H,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.675 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -5.40776	SlogP: 3.4534	Reactive groups: 0

Topological Properties
Globularity: 0.0236959	Sterimol/B1: 2.50592	Sterimol/B2: 4.17124	Sterimol/B3: 4.46014
Sterimol/B4: 9.66898	Sterimol/L: 16.7641

Surface and Volume Properties
Accessible surface: 634.159	Positive charged surface: 350.499	Negative charged surface: 271.189	Volume: 334.25
Hydrophobic surface: 491.699	Hydrophilic surface: 142.46

Pharmacophoric Properties
Hydrogen bond donors: 2	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.