MMsINC Database Search


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MMsINC code: MMs00350666

Type: Neutral
Formula: C₂₁H₁₈N₄O₂

SMILES:

O(CC)c1cc(ccc1OCC#N)\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C21H18N4O2/c1-3-26-20-12-15(5-7-19(20)27-9-8-22)11-16(13-23)21-24-17-6-4-14(2)10-18(17)25-21/h4-7,10-12H,3,9H2,1-2H3,(H,24,25)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.017 kcal/mol

Physical Properties
Molecular Weight: 358.401 g/mol	logS: -5.5499	SlogP: 4.23659	Reactive groups: 0

Topological Properties
Globularity: 0.130222	Sterimol/B1: 2.18656	Sterimol/B2: 6.17171	Sterimol/B3: 7.19565
Sterimol/B4: 7.77152	Sterimol/L: 16.3035

Surface and Volume Properties
Accessible surface: 645.595	Positive charged surface: 394.936	Negative charged surface: 250.659	Volume: 349.875
Hydrophobic surface: 417.624	Hydrophilic surface: 227.971

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.