MMsINC Database Search


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MMsINC code: MMs01383140

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=N\N=C\c1ccc(NC(=O)C)cc1)CC=C

InChI:

InChI=1/C20H18N4O2/c1-3-12-24-18-7-5-4-6-17(18)19(20(24)26)23-21-13-15-8-10-16(11-9-15)22-14(2)25/h3-11,13H,1,12H2,2H3,(H,22,25)/b21-13+,23-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.995 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -4.74232	SlogP: 3.0008	Reactive groups: 0

Topological Properties
Globularity: 0.0175136	Sterimol/B1: 2.61322	Sterimol/B2: 3.88567	Sterimol/B3: 4.59484
Sterimol/B4: 6.5972	Sterimol/L: 19.1414

Surface and Volume Properties
Accessible surface: 635.273	Positive charged surface: 382.504	Negative charged surface: 252.769	Volume: 337.875
Hydrophobic surface: 458.603	Hydrophilic surface: 176.67

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.