MMsINC Database Search


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MMsINC code: MMs02211553

Type: Neutral
Formula: C₂₀H₂₀N₄O

SMILES:

O(c1ccc(cc1)/C(=N/Nc1nc(cc(n1)C)C)/C)c1ccccc1

InChI:

InChI=1/C20H20N4O/c1-14-13-15(2)22-20(21-14)24-23-16(3)17-9-11-19(12-10-17)25-18-7-5-4-6-8-18/h4-13H,1-3H3,(H,21,22,24)/b23-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1649 kcal/mol

Physical Properties
Molecular Weight: 332.407 g/mol	logS: -5.22716	SlogP: 4.72184	Reactive groups: 0

Topological Properties
Globularity: 0.038069	Sterimol/B1: 2.00023	Sterimol/B2: 3.14948	Sterimol/B3: 4.38619
Sterimol/B4: 8.136	Sterimol/L: 20.0205

Surface and Volume Properties
Accessible surface: 635.709	Positive charged surface: 385.993	Negative charged surface: 249.715	Volume: 335.625
Hydrophobic surface: 578.732	Hydrophilic surface: 56.977

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.