MMsINC Database Search


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MMsINC code: MMs01297209

Type: Neutral
Formula: C₂₁H₁₆N₄O₂

SMILES:

O(C)c1ccc(cc1)\C=C(\C(=O)N(c1ncccc1)c1ncccc1)/C#N

InChI:

InChI=1/C21H16N4O2/c1-27-18-10-8-16(9-11-18)14-17(15-22)21(26)25(19-6-2-4-12-23-19)20-7-3-5-13-24-20/h2-14H,1H3/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.778 kcal/mol

Physical Properties
Molecular Weight: 356.385 g/mol	logS: -4.12214	SlogP: 3.75708	Reactive groups: 0

Topological Properties
Globularity: 0.0600057	Sterimol/B1: 2.40382	Sterimol/B2: 4.56043	Sterimol/B3: 4.97664
Sterimol/B4: 5.93736	Sterimol/L: 18.2754

Surface and Volume Properties
Accessible surface: 600.921	Positive charged surface: 390.173	Negative charged surface: 210.749	Volume: 337.625
Hydrophobic surface: 521.603	Hydrophilic surface: 79.318

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.